Molecule SMILES: CC1=C2CC=CC2CC1
Rotational constants A, B, C (GHz): 2.67782, 1.59744, 1.06549
Dipole moment mu (Debye): 0.2294
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1173.0479
Zero-point vibrational energy (Hartree): 0.184451
Internal energy at 0 K (Hartree): -349.985793
Internal energy at 298.15 K (Hartree): -349.977753
Enthalpy at 298.15 K (Hartree): -349.976809
Free energy at 298.15 K (Hartree): -350.018061
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -2109.414801621
Atomization energy at 298.15 K (kcal/mol): -2123.0348844661
Atomization enthalpy at 298.15 K (kcal/mol): -2134.889784494
Atomization free energy at 298.15 K (kcal/mol): -1967.293425756