Molecule SMILES: O=C1C=CC2CCCC12
Rotational constants A, B, C (GHz): 2.84917, 1.60478, 1.13049
Dipole moment mu (Debye): 3.5489
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1085.4841
Zero-point vibrational energy (Hartree): 0.162571
Internal energy at 0 K (Hartree): -385.945948
Internal energy at 298.15 K (Hartree): -385.938634
Enthalpy at 298.15 K (Hartree): -385.937689
Free energy at 298.15 K (Hartree): -385.978152
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1948.078472667
Atomization energy at 298.15 K (kcal/mol): -1960.376394049
Atomization enthalpy at 298.15 K (kcal/mol): -1971.044674558
Atomization free energy at 298.15 K (kcal/mol): -1819.0318743261