Molecule SMILES: COC1CC11CC(C)O1
Rotational constants A, B, C (GHz): 2.70486, 1.14595, 0.94606
Dipole moment mu (Debye): 1.4861
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1340.4315
Zero-point vibrational energy (Hartree): 0.180165
Internal energy at 0 K (Hartree): -424.182281
Internal energy at 298.15 K (Hartree): -424.172698
Enthalpy at 298.15 K (Hartree): -424.171754
Free energy at 298.15 K (Hartree): -424.217061
Heat capacity at 298.15 K (cal/mol K): 35.412
Atomization energy at 0 K (kcal/mol): -1959.3610844871
Atomization energy at 298.15 K (kcal/mol): -1972.0116659271
Atomization enthalpy at 298.15 K (kcal/mol): -1983.866565955
Atomization free energy at 298.15 K (kcal/mol): -1818.303963886