Molecule SMILES: CC12COCC1C2O
Rotational constants A, B, C (GHz): 2.77771, 2.20807, 1.78247
Dipole moment mu (Debye): 2.2284
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 839.2166
Zero-point vibrational energy (Hartree): 0.154942
Internal energy at 0 K (Hartree): -384.929778
Internal energy at 298.15 K (Hartree): -384.922396
Enthalpy at 298.15 K (Hartree): -384.921451
Free energy at 298.15 K (Hartree): -384.960891
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1705.1038503221
Atomization energy at 298.15 K (kcal/mol): -1716.46929333
Atomization enthalpy at 298.15 K (kcal/mol): -1726.545205343
Atomization free energy at 298.15 K (kcal/mol): -1584.243734395