Molecule SMILES: COC1(C)CC2C(O)C12
Rotational constants A, B, C (GHz): 2.46384, 1.56369, 1.2069
Dipole moment mu (Debye): 2.6434
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1121.3934
Zero-point vibrational energy (Hartree): 0.181245
Internal energy at 0 K (Hartree): -424.187172
Internal energy at 298.15 K (Hartree): -424.178048
Enthalpy at 298.15 K (Hartree): -424.177104
Free energy at 298.15 K (Hartree): -424.220376
Heat capacity at 298.15 K (cal/mol K): 35.584
Atomization energy at 0 K (kcal/mol): -1962.430231006
Atomization energy at 298.15 K (kcal/mol): -1975.3688390771
Atomization enthalpy at 298.15 K (kcal/mol): -1987.223739105
Atomization free energy at 298.15 K (kcal/mol): -1820.3841562211