Molecule SMILES: CC1CC(O)CN1C=O
Rotational constants A, B, C (GHz): 2.4721, 1.31719, 1.05428
Dipole moment mu (Debye): 3.312
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1206.2642
Zero-point vibrational energy (Hartree): 0.171357
Internal energy at 0 K (Hartree): -440.324896
Internal energy at 298.15 K (Hartree): -440.315769
Enthalpy at 298.15 K (Hartree): -440.314824
Free energy at 298.15 K (Hartree): -440.359066
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1900.2491091781
Atomization energy at 298.15 K (kcal/mol): -1912.296654469
Atomization enthalpy at 298.15 K (kcal/mol): -1923.557930983
Atomization free energy at 298.15 K (kcal/mol): -1765.186582054