Molecule SMILES: O1C2C=CC3C=CC1C23
Rotational constants A, B, C (GHz): 2.67142, 2.39809, 1.6111
Dipole moment mu (Debye): 1.8967
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 850.1085
Zero-point vibrational energy (Hartree): 0.139703
Internal energy at 0 K (Hartree): -384.686581
Internal energy at 298.15 K (Hartree): -384.680596
Enthalpy at 298.15 K (Hartree): -384.679652
Free energy at 298.15 K (Hartree): -384.71664
Heat capacity at 298.15 K (cal/mol K): 25.485
Atomization energy at 0 K (kcal/mol): -1785.665965778
Atomization energy at 298.15 K (kcal/mol): -1797.0207411331
Atomization enthalpy at 298.15 K (kcal/mol): -1806.503657141
Atomization free energy at 298.15 K (kcal/mol): -1668.6443224041