Molecule SMILES: [O-]C(=O)C1[NH2+]CCC=C1
Rotational constants A, B, C (GHz): 3.24116, 1.20491, 1.03721
Dipole moment mu (Debye): 5.1777
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1181.5138
Zero-point vibrational energy (Hartree): 0.150438
Internal energy at 0 K (Hartree): -439.128098
Internal energy at 298.15 K (Hartree): -439.120256
Enthalpy at 298.15 K (Hartree): -439.119312
Free energy at 298.15 K (Hartree): -439.160898
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1777.0992129101
Atomization energy at 298.15 K (kcal/mol): -1788.176001778
Atomization enthalpy at 298.15 K (kcal/mol): -1798.251913791
Atomization free energy at 298.15 K (kcal/mol): -1654.547960228