Molecule SMILES: CC1(C)NC1(C)C=O
Rotational constants A, B, C (GHz): 2.7467, 1.96367, 1.38722
Dipole moment mu (Debye): 2.3083
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 964.9242
Zero-point vibrational energy (Hartree): 0.162756
Internal energy at 0 K (Hartree): -365.063781
Internal energy at 298.15 K (Hartree): -365.0545
Enthalpy at 298.15 K (Hartree): -365.053555
Free energy at 298.15 K (Hartree): -365.09711
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1776.921000354
Atomization energy at 298.15 K (kcal/mol): -1787.9833565151
Atomization enthalpy at 298.15 K (kcal/mol): -1798.652264533
Atomization free energy at 298.15 K (kcal/mol): -1650.713880238