Molecule SMILES: CC1C2C1C1COCC21
Rotational constants A, B, C (GHz): 3.09566, 1.32858, 1.32611
Dipole moment mu (Debye): 1.5229
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1109.6257
Zero-point vibrational energy (Hartree): 0.184768
Internal energy at 0 K (Hartree): -387.064605
Internal energy at 298.15 K (Hartree): -387.056879
Enthalpy at 298.15 K (Hartree): -387.055935
Free energy at 298.15 K (Hartree): -387.096521
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -2022.194188166
Atomization energy at 298.15 K (kcal/mol): -2036.0106813281
Atomization enthalpy at 298.15 K (kcal/mol): -2047.865581356
Atomization free energy at 298.15 K (kcal/mol): -1879.5959054611