Molecule SMILES: CC1CC2=CCC3C1C23
Rotational constants A, B, C (GHz): 2.63199, 1.71349, 1.67718
Dipole moment mu (Debye): 0.5909
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 974.9685
Zero-point vibrational energy (Hartree): 0.185304
Internal energy at 0 K (Hartree): -349.923195
Internal energy at 298.15 K (Hartree): -349.91593
Enthalpy at 298.15 K (Hartree): -349.914986
Free energy at 298.15 K (Hartree): -349.954341
Heat capacity at 298.15 K (cal/mol K): 30.634
Atomization energy at 0 K (kcal/mol): -2070.1339932391
Atomization energy at 298.15 K (kcal/mol): -2084.2403955591
Atomization enthalpy at 298.15 K (kcal/mol): -2096.095295587
Atomization free energy at 298.15 K (kcal/mol): -1927.3085522761