Molecule SMILES: CC1=CC2CC1C=C2C
Rotational constants A, B, C (GHz): 3.07511, 1.31221, 1.28851
Dipole moment mu (Debye): 0.2233
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1146.1422
Zero-point vibrational energy (Hartree): 0.183746
Internal energy at 0 K (Hartree): -349.963355
Internal energy at 298.15 K (Hartree): -349.955201
Enthalpy at 298.15 K (Hartree): -349.954257
Free energy at 298.15 K (Hartree): -349.995564
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -2095.334754679
Atomization energy at 298.15 K (kcal/mol): -2108.8833014981
Atomization enthalpy at 298.15 K (kcal/mol): -2120.738201526
Atomization free energy at 298.15 K (kcal/mol): -1953.1763557831