Molecule SMILES: COC1C(C)CC11CC1
Rotational constants A, B, C (GHz): 2.12788, 1.48049, 1.06832
Dipole moment mu (Debye): 1.0288
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1262.6511
Zero-point vibrational energy (Hartree): 0.204515
Internal energy at 0 K (Hartree): -388.260059
Internal energy at 298.15 K (Hartree): -388.250269
Enthalpy at 298.15 K (Hartree): -388.249325
Free energy at 298.15 K (Hartree): -388.294599
Heat capacity at 298.15 K (cal/mol K): 36.838
Atomization energy at 0 K (kcal/mol): -2144.5007123381
Atomization energy at 298.15 K (kcal/mol): -2158.7991324121
Atomization enthalpy at 298.15 K (kcal/mol): -2171.84002445
Atomization free energy at 298.15 K (kcal/mol): -1990.178051477