Molecule SMILES: O1C2C3C2C2C=CC3C12
Rotational constants A, B, C (GHz): 3.51905, 1.98123, 1.96985
Dipole moment mu (Debye): 1.3061
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 791.1494
Zero-point vibrational energy (Hartree): 0.140761
Internal energy at 0 K (Hartree): -384.688017
Internal energy at 298.15 K (Hartree): -384.682718
Enthalpy at 298.15 K (Hartree): -384.681774
Free energy at 298.15 K (Hartree): -384.717281
Heat capacity at 298.15 K (cal/mol K): 24.142
Atomization energy at 0 K (kcal/mol): -1786.5670687021
Atomization energy at 298.15 K (kcal/mol): -1798.352315231
Atomization enthalpy at 298.15 K (kcal/mol): -1807.835231239
Atomization free energy at 298.15 K (kcal/mol): -1669.046555673