Molecule SMILES: COCC12CC1CC2
Rotational constants A, B, C (GHz): 5.12593, 1.20201, 1.11433
Dipole moment mu (Debye): 1.1551
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1153.8503
Zero-point vibrational energy (Hartree): 0.176866
Internal energy at 0 K (Hartree): -348.963976
Internal energy at 298.15 K (Hartree): -348.955636
Enthalpy at 298.15 K (Hartree): -348.954692
Free energy at 298.15 K (Hartree): -348.997088
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1862.896635953
Atomization energy at 298.15 K (kcal/mol): -1875.438658336
Atomization enthalpy at 298.15 K (kcal/mol): -1886.701189868
Atomization free energy at 298.15 K (kcal/mol): -1730.175972417