Molecule SMILES: O=CC1CC2C=CCC12
Rotational constants A, B, C (GHz): 2.75051, 1.43059, 1.18768
Dipole moment mu (Debye): 2.9539
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1095.8995
Zero-point vibrational energy (Hartree): 0.160435
Internal energy at 0 K (Hartree): -385.898821
Internal energy at 298.15 K (Hartree): -385.891031
Enthalpy at 298.15 K (Hartree): -385.890086
Free energy at 298.15 K (Hartree): -385.93186
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1918.505856024
Atomization energy at 298.15 K (kcal/mol): -1930.505083122
Atomization enthalpy at 298.15 K (kcal/mol): -1941.173363631
Atomization free energy at 298.15 K (kcal/mol): -1789.983227698