Molecule SMILES: O=CC12CCC1=CCC2
Rotational constants A, B, C (GHz): 2.57173, 1.62151, 1.27678
Dipole moment mu (Debye): 2.6217
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1054.6283
Zero-point vibrational energy (Hartree): 0.159888
Internal energy at 0 K (Hartree): -385.887508
Internal energy at 298.15 K (Hartree): -385.879598
Enthalpy at 298.15 K (Hartree): -385.878654
Free energy at 298.15 K (Hartree): -385.919918
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1911.4068467071
Atomization energy at 298.15 K (kcal/mol): -1923.330772725
Atomization enthalpy at 298.15 K (kcal/mol): -1933.999680743
Atomization free energy at 298.15 K (kcal/mol): -1782.48951522