Molecule SMILES: [NH3+]C1(CC([O-])=O)CC1
Rotational constants A, B, C (GHz): 3.79831, 1.42583, 1.21884
Dipole moment mu (Debye): 6.2975
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1012.2327
Zero-point vibrational energy (Hartree): 0.142397
Internal energy at 0 K (Hartree): -401.022328
Internal energy at 298.15 K (Hartree): -401.014375
Enthalpy at 298.15 K (Hartree): -401.01343
Free energy at 298.15 K (Hartree): -401.054859
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1614.5756369281
Atomization energy at 298.15 K (kcal/mol): -1624.693592044
Atomization enthalpy at 298.15 K (kcal/mol): -1634.1765080521
Atomization free energy at 298.15 K (kcal/mol): -1500.9827027301