Molecule SMILES: CC1CCC1N(C)C=O
Rotational constants A, B, C (GHz): 2.97668, 0.99657, 0.95028
Dipole moment mu (Debye): 3.8539
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1375.3741
Zero-point vibrational energy (Hartree): 0.194124
Internal energy at 0 K (Hartree): -404.364265
Internal energy at 298.15 K (Hartree): -404.354491
Enthalpy at 298.15 K (Hartree): -404.353547
Free energy at 298.15 K (Hartree): -404.399355
Heat capacity at 298.15 K (cal/mol K): 35.903
Atomization energy at 0 K (kcal/mol): -2061.286743848
Atomization energy at 298.15 K (kcal/mol): -2074.7060238131
Atomization enthalpy at 298.15 K (kcal/mol): -2087.153919846
Atomization free energy at 298.15 K (kcal/mol): -1913.6865869041