Molecule SMILES: OC1C=CC2C=CCC12
Rotational constants A, B, C (GHz): 2.51473, 1.87814, 1.35868
Dipole moment mu (Debye): 1.5173
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 990.3314
Zero-point vibrational energy (Hartree): 0.162119
Internal energy at 0 K (Hartree): -385.910094
Internal energy at 298.15 K (Hartree): -385.902763
Enthalpy at 298.15 K (Hartree): -385.901819
Free energy at 298.15 K (Hartree): -385.941921
Heat capacity at 298.15 K (cal/mol K): 29.786
Atomization energy at 0 K (kcal/mol): -1925.5797649811
Atomization energy at 298.15 K (kcal/mol): -1937.8670187101
Atomization enthalpy at 298.15 K (kcal/mol): -1948.535926728
Atomization free energy at 298.15 K (kcal/mol): -1796.2965957471