Molecule SMILES: O1C2C=CC3C1C=CC23
Rotational constants A, B, C (GHz): 3.57209, 1.89238, 1.85293
Dipole moment mu (Debye): 1.2434
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 819.2702
Zero-point vibrational energy (Hartree): 0.139784
Internal energy at 0 K (Hartree): -384.68073
Internal energy at 298.15 K (Hartree): -384.675038
Enthalpy at 298.15 K (Hartree): -384.674094
Free energy at 298.15 K (Hartree): -384.710275
Heat capacity at 298.15 K (cal/mol K): 25.459
Atomization energy at 0 K (kcal/mol): -1781.994410619
Atomization energy at 298.15 K (kcal/mol): -1793.533046111
Atomization enthalpy at 298.15 K (kcal/mol): -1803.015962119
Atomization free energy at 298.15 K (kcal/mol): -1664.6502276191