Molecule SMILES: O=CC1C2CCC1C=C2
Rotational constants A, B, C (GHz): 3.08967, 1.48346, 1.46361
Dipole moment mu (Debye): 2.3169
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 990.3892
Zero-point vibrational energy (Hartree): 0.161418
Internal energy at 0 K (Hartree): -385.907623
Internal energy at 298.15 K (Hartree): -385.900311
Enthalpy at 298.15 K (Hartree): -385.899367
Free energy at 298.15 K (Hartree): -385.939421
Heat capacity at 298.15 K (cal/mol K): 29.244
Atomization energy at 0 K (kcal/mol): -1924.0291902421
Atomization energy at 298.15 K (kcal/mol): -1936.328366642
Atomization enthalpy at 298.15 K (kcal/mol): -1946.99727466
Atomization free energy at 298.15 K (kcal/mol): -1794.727823247