Molecule SMILES: CCN(CCC=O)C=O
Rotational constants A, B, C (GHz): 2.18967, 0.89315, 0.68087
Dipole moment mu (Debye): 3.701
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1653.3136
Zero-point vibrational energy (Hartree): 0.168471
Internal energy at 0 K (Hartree): -440.3204
Internal energy at 298.15 K (Hartree): -440.309838
Enthalpy at 298.15 K (Hartree): -440.308894
Free energy at 298.15 K (Hartree): -440.358144
Heat capacity at 298.15 K (cal/mol K): 35.767
Atomization energy at 0 K (kcal/mol): -1897.4278287141
Atomization energy at 298.15 K (kcal/mol): -1908.5748985901
Atomization enthalpy at 298.15 K (kcal/mol): -1919.836802613
Atomization free energy at 298.15 K (kcal/mol): -1764.608018756