Molecule SMILES: CCN1C(CO)C1C=O
Rotational constants A, B, C (GHz): 1.9217, 1.40282, 1.08014
Dipole moment mu (Debye): 1.3134
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1235.4311
Zero-point vibrational energy (Hartree): 0.168546
Internal energy at 0 K (Hartree): -440.25304
Internal energy at 298.15 K (Hartree): -440.242947
Enthalpy at 298.15 K (Hartree): -440.242002
Free energy at 298.15 K (Hartree): -440.288097
Heat capacity at 298.15 K (cal/mol K): 36.083
Atomization energy at 0 K (kcal/mol): -1855.158822474
Atomization energy at 298.15 K (kcal/mol): -1866.6001940711
Atomization enthalpy at 298.15 K (kcal/mol): -1877.861470585
Atomization free energy at 298.15 K (kcal/mol): -1720.652895833