Molecule SMILES: CC1=CCC2CC2C1
Rotational constants A, B, C (GHz): 3.63361, 1.79372, 1.3919
Dipole moment mu (Debye): 0.2741
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 967.3394
Zero-point vibrational energy (Hartree): 0.17902
Internal energy at 0 K (Hartree): -311.883511
Internal energy at 298.15 K (Hartree): -311.876035
Enthalpy at 298.15 K (Hartree): -311.875091
Free energy at 298.15 K (Hartree): -311.914909
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1949.079977031
Atomization energy at 298.15 K (kcal/mol): -1962.1647946991
Atomization enthalpy at 298.15 K (kcal/mol): -1973.427326231
Atomization free energy at 298.15 K (kcal/mol): -1815.5397867411