Molecule SMILES: CC1C=CC2CC1C=C2
Rotational constants A, B, C (GHz): 2.63511, 1.77776, 1.48358
Dipole moment mu (Debye): 0.1173
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1004.4635
Zero-point vibrational energy (Hartree): 0.185893
Internal energy at 0 K (Hartree): -349.973899
Internal energy at 298.15 K (Hartree): -349.966555
Enthalpy at 298.15 K (Hartree): -349.965611
Free energy at 298.15 K (Hartree): -350.005081
Heat capacity at 298.15 K (cal/mol K): 31.021
Atomization energy at 0 K (kcal/mol): -2101.9512095751
Atomization energy at 298.15 K (kcal/mol): -2116.0080386841
Atomization enthalpy at 298.15 K (kcal/mol): -2127.862938712
Atomization free energy at 298.15 K (kcal/mol): -1959.1483589361