Molecule SMILES: CCOC1CC1C=O
Rotational constants A, B, C (GHz): 2.99485, 1.32292, 1.00801
Dipole moment mu (Debye): 2.9797
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1187.1304
Zero-point vibrational energy (Hartree): 0.151465
Internal energy at 0 K (Hartree): -384.930611
Internal energy at 298.15 K (Hartree): -384.921777
Enthalpy at 298.15 K (Hartree): -384.920832
Free energy at 298.15 K (Hartree): -384.964818
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -1705.6265653191
Atomization energy at 298.15 K (kcal/mol): -1716.080865259
Atomization enthalpy at 298.15 K (kcal/mol): -1726.156777272
Atomization free energy at 298.15 K (kcal/mol): -1586.707962238