Molecule SMILES: CC1C2C3CC1OC23C
Rotational constants A, B, C (GHz): 3.16899, 1.49179, 1.40949
Dipole moment mu (Debye): 1.3182
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1053.3386
Zero-point vibrational energy (Hartree): 0.184152
Internal energy at 0 K (Hartree): -387.10375
Internal energy at 298.15 K (Hartree): -387.095928
Enthalpy at 298.15 K (Hartree): -387.094984
Free energy at 298.15 K (Hartree): -387.135481
Heat capacity at 298.15 K (cal/mol K): 31.974
Atomization energy at 0 K (kcal/mol): -2046.7580279711
Atomization energy at 298.15 K (kcal/mol): -2060.5142802691
Atomization enthalpy at 298.15 K (kcal/mol): -2072.369180297
Atomization free energy at 298.15 K (kcal/mol): -1904.0436561011