Molecule SMILES: COC1CC1(O)CC=O
Rotational constants A, B, C (GHz): 4.02191, 0.82309, 0.79531
Dipole moment mu (Debye): 3.5638
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1483.8283
Zero-point vibrational energy (Hartree): 0.155277
Internal energy at 0 K (Hartree): -460.136653
Internal energy at 298.15 K (Hartree): -460.126571
Enthalpy at 298.15 K (Hartree): -460.125627
Free energy at 298.15 K (Hartree): -460.172619
Heat capacity at 298.15 K (cal/mol K): 35.7
Atomization energy at 0 K (kcal/mol): -1794.3958709861
Atomization energy at 298.15 K (kcal/mol): -1804.9555924381
Atomization enthalpy at 298.15 K (kcal/mol): -1815.6245004561
Atomization free energy at 298.15 K (kcal/mol): -1667.197914159