Molecule SMILES: CC1C2OC1C2C1CC1
Rotational constants A, B, C (GHz): 3.46418, 1.13689, 0.98968
Dipole moment mu (Debye): 2.0375
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1281.6147
Zero-point vibrational energy (Hartree): 0.182375
Internal energy at 0 K (Hartree): -387.00246
Internal energy at 298.15 K (Hartree): -386.994096
Enthalpy at 298.15 K (Hartree): -386.993151
Free energy at 298.15 K (Hartree): -387.035623
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1983.197641361
Atomization energy at 298.15 K (kcal/mol): -1996.613783781
Atomization enthalpy at 298.15 K (kcal/mol): -2008.4680563
Atomization free energy at 298.15 K (kcal/mol): -1841.381862379