Molecule SMILES: COC12CC(O)(C1)C2C
Rotational constants A, B, C (GHz): 2.7212, 1.30817, 1.05749
Dipole moment mu (Debye): 2.1059
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1222.8127
Zero-point vibrational energy (Hartree): 0.180697
Internal energy at 0 K (Hartree): -424.170354
Internal energy at 298.15 K (Hartree): -424.160823
Enthalpy at 298.15 K (Hartree): -424.159879
Free energy at 298.15 K (Hartree): -424.204397
Heat capacity at 298.15 K (cal/mol K): 36.105
Atomization energy at 0 K (kcal/mol): -1951.876784644
Atomization energy at 298.15 K (kcal/mol): -1964.559996552
Atomization enthalpy at 298.15 K (kcal/mol): -1976.41489658
Atomization free energy at 298.15 K (kcal/mol): -1810.35718991