Molecule SMILES: OC12C3C1C1=CC2=CC31
Rotational constants A, B, C (GHz): 3.59188, 2.06679, 1.80954
Dipole moment mu (Debye): 1.9951
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 780.4107
Zero-point vibrational energy (Hartree): 0.112028
Internal energy at 0 K (Hartree): -383.278788
Internal energy at 298.15 K (Hartree): -383.272589
Enthalpy at 298.15 K (Hartree): -383.271645
Free energy at 298.15 K (Hartree): -383.308872
Heat capacity at 298.15 K (cal/mol K): 26.146
Atomization energy at 0 K (kcal/mol): -1530.1148080551
Atomization energy at 298.15 K (kcal/mol): -1539.5581909961
Atomization enthalpy at 298.15 K (kcal/mol): -1547.855114994
Atomization free energy at 298.15 K (kcal/mol): -1426.479814178