Molecule SMILES: CC1=CC=CC2CC2C1
Rotational constants A, B, C (GHz): 2.5585, 1.58291, 1.16385
Dipole moment mu (Debye): 0.699
Isotropic polarizability alpha (Bohr^3): 91.99
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1140.3931
Zero-point vibrational energy (Hartree): 0.184633
Internal energy at 0 K (Hartree): -349.962945
Internal energy at 298.15 K (Hartree): -349.954785
Enthalpy at 298.15 K (Hartree): -349.953841
Free energy at 298.15 K (Hartree): -349.995339
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -2095.077475989
Atomization energy at 298.15 K (kcal/mol): -2108.6222577541
Atomization enthalpy at 298.15 K (kcal/mol): -2120.477157782
Atomization free energy at 298.15 K (kcal/mol): -1953.0351662581