Molecule SMILES: CC1=CC2CC1CCC2
Rotational constants A, B, C (GHz): 2.46479, 1.60938, 1.43879
Dipole moment mu (Debye): 0.3143
Isotropic polarizability alpha (Bohr^3): 89.6
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1083.3142
Zero-point vibrational energy (Hartree): 0.209636
Internal energy at 0 K (Hartree): -351.191526
Internal energy at 298.15 K (Hartree): -351.183667
Enthalpy at 298.15 K (Hartree): -351.182723
Free energy at 298.15 K (Hartree): -351.223288
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -2238.1714908041
Atomization energy at 298.15 K (kcal/mol): -2253.6822582661
Atomization enthalpy at 298.15 K (kcal/mol): -2266.723150304
Atomization free energy at 298.15 K (kcal/mol): -2082.3616336131