Molecule SMILES: COC1CC1C(O)C=O
Rotational constants A, B, C (GHz): 2.96119, 1.04546, 0.8416
Dipole moment mu (Debye): 1.746
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1369.5292
Zero-point vibrational energy (Hartree): 0.156548
Internal energy at 0 K (Hartree): -460.140083
Internal energy at 298.15 K (Hartree): -460.130463
Enthalpy at 298.15 K (Hartree): -460.129519
Free energy at 298.15 K (Hartree): -460.174973
Heat capacity at 298.15 K (cal/mol K): 34.722
Atomization energy at 0 K (kcal/mol): -1796.5482268561
Atomization energy at 298.15 K (kcal/mol): -1807.3978574661
Atomization enthalpy at 298.15 K (kcal/mol): -1818.066765484
Atomization free energy at 298.15 K (kcal/mol): -1668.6750703451