Molecule SMILES: O=CC12CC1C=CCC2
Rotational constants A, B, C (GHz): 3.00108, 1.37048, 1.13173
Dipole moment mu (Debye): 2.8612
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1121.9351
Zero-point vibrational energy (Hartree): 0.160577
Internal energy at 0 K (Hartree): -385.911075
Internal energy at 298.15 K (Hartree): -385.90323
Enthalpy at 298.15 K (Hartree): -385.902286
Free energy at 298.15 K (Hartree): -385.94331
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1926.19535131
Atomization energy at 298.15 K (kcal/mol): -1938.160065413
Atomization enthalpy at 298.15 K (kcal/mol): -1948.828973431
Atomization free energy at 298.15 K (kcal/mol): -1797.1682057481