Molecule SMILES: CN1CC(O)C1(C)C=O
Rotational constants A, B, C (GHz): 2.08812, 1.47982, 1.32799
Dipole moment mu (Debye): 1.6132
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1116.1585
Zero-point vibrational energy (Hartree): 0.167791
Internal energy at 0 K (Hartree): -440.264535
Internal energy at 298.15 K (Hartree): -440.254494
Enthalpy at 298.15 K (Hartree): -440.25355
Free energy at 298.15 K (Hartree): -440.299236
Heat capacity at 298.15 K (cal/mol K): 36.486
Atomization energy at 0 K (kcal/mol): -1862.3720384291
Atomization energy at 298.15 K (kcal/mol): -1873.846040494
Atomization enthalpy at 298.15 K (kcal/mol): -1885.107944517
Atomization free energy at 298.15 K (kcal/mol): -1727.642718584