Molecule SMILES: OC12CC=CC1C=CC2
Rotational constants A, B, C (GHz): 2.39051, 1.87963, 1.43011
Dipole moment mu (Debye): 1.3465
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 986.6487
Zero-point vibrational energy (Hartree): 0.160705
Internal energy at 0 K (Hartree): -385.911107
Internal energy at 298.15 K (Hartree): -385.90351
Enthalpy at 298.15 K (Hartree): -385.902566
Free energy at 298.15 K (Hartree): -385.943159
Heat capacity at 298.15 K (cal/mol K): 30.765
Atomization energy at 0 K (kcal/mol): -1926.2154315981
Atomization energy at 298.15 K (kcal/mol): -1938.335767933
Atomization enthalpy at 298.15 K (kcal/mol): -1949.004675951
Atomization free energy at 298.15 K (kcal/mol): -1797.073451889