Molecule SMILES: CC1C2OC1C21CO1
Rotational constants A, B, C (GHz): 5.27979, 1.59452, 1.44102
Dipole moment mu (Debye): 3.1886
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 894.3989
Zero-point vibrational energy (Hartree): 0.129339
Internal energy at 0 K (Hartree): -383.63556
Internal energy at 298.15 K (Hartree): -383.628678
Enthalpy at 298.15 K (Hartree): -383.627734
Free energy at 298.15 K (Hartree): -383.666282
Heat capacity at 298.15 K (cal/mol K): 26.896
Atomization energy at 0 K (kcal/mol): -1520.8220272741
Atomization energy at 298.15 K (kcal/mol): -1530.724119294
Atomization enthalpy at 298.15 K (kcal/mol): -1539.614666806
Atomization free energy at 298.15 K (kcal/mol): -1413.0875171