Molecule SMILES: C1CC2(O1)C1CC2C=C1
Rotational constants A, B, C (GHz): 3.43403, 1.58168, 1.39162
Dipole moment mu (Debye): 1.6322
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 990.2941
Zero-point vibrational energy (Hartree): 0.160959
Internal energy at 0 K (Hartree): -385.838459
Internal energy at 298.15 K (Hartree): -385.831398
Enthalpy at 298.15 K (Hartree): -385.830454
Free energy at 298.15 K (Hartree): -385.869865
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1880.6281577661
Atomization energy at 298.15 K (kcal/mol): -1893.084838925
Atomization enthalpy at 298.15 K (kcal/mol): -1903.753746943
Atomization free energy at 298.15 K (kcal/mol): -1751.080807243