Molecule SMILES: COC1C(C)C1C=O
Rotational constants A, B, C (GHz): 2.27213, 1.82921, 1.23611
Dipole moment mu (Debye): 3.0234
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1042.2863
Zero-point vibrational energy (Hartree): 0.151353
Internal energy at 0 K (Hartree): -384.925448
Internal energy at 298.15 K (Hartree): -384.916406
Enthalpy at 298.15 K (Hartree): -384.915462
Free energy at 298.15 K (Hartree): -384.959288
Heat capacity at 298.15 K (cal/mol K): 31.753
Atomization energy at 0 K (kcal/mol): -1702.3867363521
Atomization energy at 298.15 K (kcal/mol): -1712.71051442
Atomization enthalpy at 298.15 K (kcal/mol): -1722.787053942
Atomization free energy at 298.15 K (kcal/mol): -1583.2378374681