Molecule SMILES: O1C2C=CC3C=CC2C13
Rotational constants A, B, C (GHz): 2.82193, 2.21382, 1.86575
Dipole moment mu (Debye): 1.7695
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 815.6353
Zero-point vibrational energy (Hartree): 0.139553
Internal energy at 0 K (Hartree): -384.666401
Internal energy at 298.15 K (Hartree): -384.660574
Enthalpy at 298.15 K (Hartree): -384.65963
Free energy at 298.15 K (Hartree): -384.696098
Heat capacity at 298.15 K (cal/mol K): 25.684
Atomization energy at 0 K (kcal/mol): -1773.0028341581
Atomization energy at 298.15 K (kcal/mol): -1784.456755935
Atomization enthalpy at 298.15 K (kcal/mol): -1793.939671943
Atomization free energy at 298.15 K (kcal/mol): -1655.7540325261