Molecule SMILES: O=C1C=CC2C=CCC12
Rotational constants A, B, C (GHz): 2.78793, 1.80508, 1.24512
Dipole moment mu (Debye): 3.3017
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 992.5806
Zero-point vibrational energy (Hartree): 0.138613
Internal energy at 0 K (Hartree): -384.739177
Internal energy at 298.15 K (Hartree): -384.732272
Enthalpy at 298.15 K (Hartree): -384.731328
Free energy at 298.15 K (Hartree): -384.770771
Heat capacity at 298.15 K (cal/mol K): 27.36
Atomization energy at 0 K (kcal/mol): -1818.670429142
Atomization energy at 298.15 K (kcal/mol): -1829.4478962171
Atomization enthalpy at 298.15 K (kcal/mol): -1838.930812225
Atomization free energy at 298.15 K (kcal/mol): -1702.612012083