Molecule SMILES: COC1(C)C2CC2C1O
Rotational constants A, B, C (GHz): 2.30093, 1.55058, 1.34911
Dipole moment mu (Debye): 1.2409
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1096.4752
Zero-point vibrational energy (Hartree): 0.181217
Internal energy at 0 K (Hartree): -424.187428
Internal energy at 298.15 K (Hartree): -424.178154
Enthalpy at 298.15 K (Hartree): -424.17721
Free energy at 298.15 K (Hartree): -424.220764
Heat capacity at 298.15 K (cal/mol K): 35.92
Atomization energy at 0 K (kcal/mol): -1962.5908733101
Atomization energy at 298.15 K (kcal/mol): -1975.435355031
Atomization enthalpy at 298.15 K (kcal/mol): -1987.290255059
Atomization free energy at 298.15 K (kcal/mol): -1820.627629713