Molecule SMILES: CC1CC2C=CC1C2O
Rotational constants A, B, C (GHz): 2.32946, 1.74721, 1.45078
Dipole moment mu (Debye): 1.5312
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1028.4091
Zero-point vibrational energy (Hartree): 0.184827
Internal energy at 0 K (Hartree): -387.101547
Internal energy at 298.15 K (Hartree): -387.093651
Enthalpy at 298.15 K (Hartree): -387.092707
Free energy at 298.15 K (Hartree): -387.13327
Heat capacity at 298.15 K (cal/mol K): 32.626
Atomization energy at 0 K (kcal/mol): -2045.375625644
Atomization energy at 298.15 K (kcal/mol): -2059.0854422761
Atomization enthalpy at 298.15 K (kcal/mol): -2070.940342304
Atomization free energy at 298.15 K (kcal/mol): -1902.6562337021