Molecule SMILES: CC1(CN1)C(O)C1CO1
Rotational constants A, B, C (GHz): 2.90259, 1.26349, 1.08486
Dipole moment mu (Debye): 2.7061
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1192.9035
Zero-point vibrational energy (Hartree): 0.170097
Internal energy at 0 K (Hartree): -440.233046
Internal energy at 298.15 K (Hartree): -440.223959
Enthalpy at 298.15 K (Hartree): -440.223014
Free energy at 298.15 K (Hartree): -440.267134
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -1842.612407528
Atomization energy at 298.15 K (kcal/mol): -1854.685053179
Atomization enthalpy at 298.15 K (kcal/mol): -1865.946329693
Atomization free energy at 298.15 K (kcal/mol): -1707.498424666