Molecule SMILES: CN1C2CC(O)C1C2=O
Rotational constants A, B, C (GHz): 2.57165, 1.56853, 1.30355
Dipole moment mu (Debye): 1.9048
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1034.5878
Zero-point vibrational energy (Hartree): 0.148159
Internal energy at 0 K (Hartree): -439.064368
Internal energy at 298.15 K (Hartree): -439.056423
Enthalpy at 298.15 K (Hartree): -439.055479
Free energy at 298.15 K (Hartree): -439.096592
Heat capacity at 298.15 K (cal/mol K): 31.061
Atomization energy at 0 K (kcal/mol): -1737.10806434
Atomization energy at 298.15 K (kcal/mol): -1748.120219781
Atomization enthalpy at 298.15 K (kcal/mol): -1758.196131794
Atomization free energy at 298.15 K (kcal/mol): -1614.195366474