Molecule SMILES: CC1N(C)C1(C)CC=O
Rotational constants A, B, C (GHz): 2.95834, 0.96619, 0.90635
Dipole moment mu (Debye): 3.3678
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1418.547
Zero-point vibrational energy (Hartree): 0.19013
Internal energy at 0 K (Hartree): -404.332909
Internal energy at 298.15 K (Hartree): -404.321904
Enthalpy at 298.15 K (Hartree): -404.32096
Free energy at 298.15 K (Hartree): -404.369559
Heat capacity at 298.15 K (cal/mol K): 38.874
Atomization energy at 0 K (kcal/mol): -2041.610571644
Atomization energy at 298.15 K (kcal/mol): -2054.2573880301
Atomization enthalpy at 298.15 K (kcal/mol): -2066.705284063
Atomization free energy at 298.15 K (kcal/mol): -1894.98932874