Molecule SMILES: CC1C2CC3CC1OC23
Rotational constants A, B, C (GHz): 2.47335, 1.96126, 1.6843
Dipole moment mu (Debye): 1.3398
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 943.838
Zero-point vibrational energy (Hartree): 0.186611
Internal energy at 0 K (Hartree): -387.10224
Internal energy at 298.15 K (Hartree): -387.095379
Enthalpy at 298.15 K (Hartree): -387.094435
Free energy at 298.15 K (Hartree): -387.133016
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -2045.8104893811
Atomization energy at 298.15 K (kcal/mol): -2060.1697778281
Atomization enthalpy at 298.15 K (kcal/mol): -2072.024677856
Atomization free energy at 298.15 K (kcal/mol): -1902.4968464161