Molecule SMILES: COC1C2CC1(C)OC2
Rotational constants A, B, C (GHz): 2.59385, 1.4806, 1.17205
Dipole moment mu (Debye): 1.9169
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1150.2238
Zero-point vibrational energy (Hartree): 0.182154
Internal energy at 0 K (Hartree): -424.198533
Internal energy at 298.15 K (Hartree): -424.189815
Enthalpy at 298.15 K (Hartree): -424.188871
Free energy at 298.15 K (Hartree): -424.231639
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -1969.5593607551
Atomization energy at 298.15 K (kcal/mol): -1982.75273748
Atomization enthalpy at 298.15 K (kcal/mol): -1994.607637508
Atomization free energy at 298.15 K (kcal/mol): -1827.4517900881