Molecule SMILES: [O-]C(=O)C1C2C[NH+]1CC2
Rotational constants A, B, C (GHz): 3.58475, 1.3235, 1.17907
Dipole moment mu (Debye): 10.0611
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1073.5987
Zero-point vibrational energy (Hartree): 0.150774
Internal energy at 0 K (Hartree): -439.058326
Internal energy at 298.15 K (Hartree): -439.051078
Enthalpy at 298.15 K (Hartree): -439.050134
Free energy at 298.15 K (Hartree): -439.090433
Heat capacity at 298.15 K (cal/mol K): 28.305
Atomization energy at 0 K (kcal/mol): -1733.3166549621
Atomization energy at 298.15 K (kcal/mol): -1744.7661841761
Atomization enthalpy at 298.15 K (kcal/mol): -1754.842096189
Atomization free energy at 298.15 K (kcal/mol): -1610.330538543