Molecule SMILES: COC1(CC=O)CC1O
Rotational constants A, B, C (GHz): 2.90031, 1.11515, 0.91809
Dipole moment mu (Debye): 1.2236
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1288.1696
Zero-point vibrational energy (Hartree): 0.1557
Internal energy at 0 K (Hartree): -460.133845
Internal energy at 298.15 K (Hartree): -460.123925
Enthalpy at 298.15 K (Hartree): -460.12298
Free energy at 298.15 K (Hartree): -460.169149
Heat capacity at 298.15 K (cal/mol K): 35.647
Atomization energy at 0 K (kcal/mol): -1792.6338257141
Atomization energy at 298.15 K (kcal/mol): -1803.2952036241
Atomization enthalpy at 298.15 K (kcal/mol): -1813.963484133
Atomization free energy at 298.15 K (kcal/mol): -1665.020457929