Molecule SMILES: COC(=O)C1(O)CC1C
Rotational constants A, B, C (GHz): 2.70501, 1.23024, 0.98811
Dipole moment mu (Debye): 1.5714
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1268.3769
Zero-point vibrational energy (Hartree): 0.156261
Internal energy at 0 K (Hartree): -460.182971
Internal energy at 298.15 K (Hartree): -460.172819
Enthalpy at 298.15 K (Hartree): -460.171875
Free energy at 298.15 K (Hartree): -460.218187
Heat capacity at 298.15 K (cal/mol K): 36.286
Atomization energy at 0 K (kcal/mol): -1823.4608328481
Atomization energy at 298.15 K (kcal/mol): -1833.97662867
Atomization enthalpy at 298.15 K (kcal/mol): -1844.645536688
Atomization free energy at 298.15 K (kcal/mol): -1695.792244271