Molecule SMILES: O=CC12CCC1CC=C2
Rotational constants A, B, C (GHz): 2.41322, 1.66681, 1.26617
Dipole moment mu (Debye): 2.8417
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1058.9829
Zero-point vibrational energy (Hartree): 0.160072
Internal energy at 0 K (Hartree): -385.902882
Internal energy at 298.15 K (Hartree): -385.895001
Enthalpy at 298.15 K (Hartree): -385.894057
Free energy at 298.15 K (Hartree): -385.93558
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1921.054170073
Atomization energy at 298.15 K (kcal/mol): -1932.996293852
Atomization enthalpy at 298.15 K (kcal/mol): -1943.66520187
Atomization free energy at 298.15 K (kcal/mol): -1792.317561178