Molecule SMILES: COC1CC2C(O)C12
Rotational constants A, B, C (GHz): 3.57028, 1.74267, 1.48764
Dipole moment mu (Debye): 2.5443
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 915.5523
Zero-point vibrational energy (Hartree): 0.153842
Internal energy at 0 K (Hartree): -384.894663
Internal energy at 298.15 K (Hartree): -384.88693
Enthalpy at 298.15 K (Hartree): -384.885985
Free energy at 298.15 K (Hartree): -384.926528
Heat capacity at 298.15 K (cal/mol K): 29.478
Atomization energy at 0 K (kcal/mol): -1683.068871787
Atomization energy at 298.15 K (kcal/mol): -1694.2140591361
Atomization enthalpy at 298.15 K (kcal/mol): -1704.289971149
Atomization free energy at 298.15 K (kcal/mol): -1562.680642628