Molecule SMILES: COC12CC1CC1CC21
Rotational constants A, B, C (GHz): 2.70382, 1.45912, 1.3272
Dipole moment mu (Debye): 1.3202
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1094.8847
Zero-point vibrational energy (Hartree): 0.18341
Internal energy at 0 K (Hartree): -387.056852
Internal energy at 298.15 K (Hartree): -387.048701
Enthalpy at 298.15 K (Hartree): -387.047757
Free energy at 298.15 K (Hartree): -387.089249
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -2017.329110889
Atomization energy at 298.15 K (kcal/mol): -2030.878912726
Atomization enthalpy at 298.15 K (kcal/mol): -2042.733812754
Atomization free energy at 298.15 K (kcal/mol): -1875.0326600131