Molecule SMILES: O1C2C=CC1C=CC=C2
Rotational constants A, B, C (GHz): 2.56508, 2.19235, 1.58516
Dipole moment mu (Debye): 1.5225
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 885.8053
Zero-point vibrational energy (Hartree): 0.138997
Internal energy at 0 K (Hartree): -384.696716
Internal energy at 298.15 K (Hartree): -384.690265
Enthalpy at 298.15 K (Hartree): -384.689321
Free energy at 298.15 K (Hartree): -384.727119
Heat capacity at 298.15 K (cal/mol K): 27.09
Atomization energy at 0 K (kcal/mol): -1792.025769493
Atomization energy at 298.15 K (kcal/mol): -1803.0881256541
Atomization enthalpy at 298.15 K (kcal/mol): -1812.571041662
Atomization free energy at 298.15 K (kcal/mol): -1675.2199892151