Molecule SMILES: [NH3+]C1(CCC=C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.59881, 1.46948, 1.26234
Dipole moment mu (Debye): 4.724
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1065.8297
Zero-point vibrational energy (Hartree): 0.149126
Internal energy at 0 K (Hartree): -439.131889
Internal energy at 298.15 K (Hartree): -439.123604
Enthalpy at 298.15 K (Hartree): -439.12266
Free energy at 298.15 K (Hartree): -439.164915
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1779.4780995291
Atomization energy at 298.15 K (kcal/mol): -1790.2769019101
Atomization enthalpy at 298.15 K (kcal/mol): -1800.3528139231
Atomization free energy at 298.15 K (kcal/mol): -1657.0686638811