Molecule SMILES: OC12CCC1=CC1CC21
Rotational constants A, B, C (GHz): 2.76091, 1.71126, 1.46124
Dipole moment mu (Debye): 1.2627
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 980.5249
Zero-point vibrational energy (Hartree): 0.160681
Internal energy at 0 K (Hartree): -385.856022
Internal energy at 298.15 K (Hartree): -385.84866
Enthalpy at 298.15 K (Hartree): -385.847716
Free energy at 298.15 K (Hartree): -385.887239
Heat capacity at 298.15 K (cal/mol K): 30.755
Atomization energy at 0 K (kcal/mol): -1891.649098333
Atomization energy at 298.15 K (kcal/mol): -1903.916899283
Atomization enthalpy at 298.15 K (kcal/mol): -1914.585807301
Atomization free energy at 298.15 K (kcal/mol): -1761.9831486091