Molecule SMILES: O=CC1CC2CCC=C12
Rotational constants A, B, C (GHz): 3.3462, 1.1947, 1.04349
Dipole moment mu (Debye): 2.2893
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1199.2817
Zero-point vibrational energy (Hartree): 0.15977
Internal energy at 0 K (Hartree): -385.884237
Internal energy at 298.15 K (Hartree): -385.87624
Enthalpy at 298.15 K (Hartree): -385.875296
Free energy at 298.15 K (Hartree): -385.917299
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1909.354264768
Atomization energy at 298.15 K (kcal/mol): -1921.2235975031
Atomization enthalpy at 298.15 K (kcal/mol): -1931.892505521
Atomization free energy at 298.15 K (kcal/mol): -1780.846069149