Molecule SMILES: O=C1CC2CC1CC=C2
Rotational constants A, B, C (GHz): 2.50506, 1.80065, 1.51679
Dipole moment mu (Debye): 2.6951
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 964.1076
Zero-point vibrational energy (Hartree): 0.162551
Internal energy at 0 K (Hartree): -385.939365
Internal energy at 298.15 K (Hartree): -385.932381
Enthalpy at 298.15 K (Hartree): -385.931437
Free energy at 298.15 K (Hartree): -385.970579
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1943.9475809201
Atomization energy at 298.15 K (kcal/mol): -1956.4525802721
Atomization enthalpy at 298.15 K (kcal/mol): -1967.12148829
Atomization free energy at 298.15 K (kcal/mol): -1814.279748669