Molecule SMILES: CC1=CC2CC=CC2C1
Rotational constants A, B, C (GHz): 3.32099, 1.30207, 1.11916
Dipole moment mu (Debye): 0.264
Isotropic polarizability alpha (Bohr^3): 89.42
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1184.7816
Zero-point vibrational energy (Hartree): 0.184807
Internal energy at 0 K (Hartree): -349.992593
Internal energy at 298.15 K (Hartree): -349.984658
Enthalpy at 298.15 K (Hartree): -349.983713
Free energy at 298.15 K (Hartree): -350.025044
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -2113.681862821
Atomization energy at 298.15 K (kcal/mol): -2127.3678341111
Atomization enthalpy at 298.15 K (kcal/mol): -2139.22210663
Atomization free energy at 298.15 K (kcal/mol): -1971.675321103