Molecule SMILES: CC1=CC2CC2CC1
Rotational constants A, B, C (GHz): 3.75258, 1.76658, 1.38664
Dipole moment mu (Debye): 0.2973
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 968.4947
Zero-point vibrational energy (Hartree): 0.179311
Internal energy at 0 K (Hartree): -311.883386
Internal energy at 298.15 K (Hartree): -311.876003
Enthalpy at 298.15 K (Hartree): -311.875058
Free energy at 298.15 K (Hartree): -311.914539
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1949.001538406
Atomization energy at 298.15 K (kcal/mol): -1962.1447144111
Atomization enthalpy at 298.15 K (kcal/mol): -1973.406618434
Atomization free energy at 298.15 K (kcal/mol): -1815.307608411