Molecule SMILES: CC1CC2CC=CC2=C1
Rotational constants A, B, C (GHz): 3.90956, 1.20194, 0.99732
Dipole moment mu (Debye): 0.4148
Isotropic polarizability alpha (Bohr^3): 93.74
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1248.4368
Zero-point vibrational energy (Hartree): 0.184971
Internal energy at 0 K (Hartree): -349.986937
Internal energy at 298.15 K (Hartree): -349.97913
Enthalpy at 298.15 K (Hartree): -349.978186
Free energy at 298.15 K (Hartree): -350.018996
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -2110.1326719171
Atomization energy at 298.15 K (kcal/mol): -2123.8989643591
Atomization enthalpy at 298.15 K (kcal/mol): -2135.753864387
Atomization free energy at 298.15 K (kcal/mol): -1967.8801466711