Molecule SMILES: COC1C(O)C2CC12C
Rotational constants A, B, C (GHz): 2.32483, 1.49682, 1.09559
Dipole moment mu (Debye): 1.5167
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1197.227
Zero-point vibrational energy (Hartree): 0.181073
Internal energy at 0 K (Hartree): -424.190483
Internal energy at 298.15 K (Hartree): -424.180881
Enthalpy at 298.15 K (Hartree): -424.179937
Free energy at 298.15 K (Hartree): -424.224673
Heat capacity at 298.15 K (cal/mol K): 35.918
Atomization energy at 0 K (kcal/mol): -1964.507913305
Atomization energy at 298.15 K (kcal/mol): -1977.1465720741
Atomization enthalpy at 298.15 K (kcal/mol): -1989.001472102
Atomization free energy at 298.15 K (kcal/mol): -1823.080562394