Molecule SMILES: OC1C=CC2C3CC2C13
Rotational constants A, B, C (GHz): 3.05427, 1.67253, 1.29977
Dipole moment mu (Debye): 1.6062
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1006.6343
Zero-point vibrational energy (Hartree): 0.162164
Internal energy at 0 K (Hartree): -385.848736
Internal energy at 298.15 K (Hartree): -385.841799
Enthalpy at 298.15 K (Hartree): -385.840854
Free energy at 298.15 K (Hartree): -385.87977
Heat capacity at 298.15 K (cal/mol K): 29.044
Atomization energy at 0 K (kcal/mol): -1887.077067759
Atomization energy at 298.15 K (kcal/mol): -1899.6115600341
Atomization enthalpy at 298.15 K (kcal/mol): -1910.279840543
Atomization free energy at 298.15 K (kcal/mol): -1757.2962838881