Molecule SMILES: COC1CC1OC=O
Rotational constants A, B, C (GHz): 3.58869, 1.32359, 1.06901
Dipole moment mu (Debye): 3.8025
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1097.0964
Zero-point vibrational energy (Hartree): 0.12805
Internal energy at 0 K (Hartree): -420.859536
Internal energy at 298.15 K (Hartree): -420.85103
Enthalpy at 298.15 K (Hartree): -420.850086
Free energy at 298.15 K (Hartree): -420.89338
Heat capacity at 298.15 K (cal/mol K): 29.236
Atomization energy at 0 K (kcal/mol): -1524.6931302951
Atomization energy at 298.15 K (kcal/mol): -1533.57552019
Atomization enthalpy at 298.15 K (kcal/mol): -1542.466067702
Atomization free energy at 298.15 K (kcal/mol): -1418.6616795471