Molecule SMILES: c1c(cn2c1C=CC2)O
Rotational constants A, B, C (GHz): 5.05039, 1.24098, 1.00243
Dipole moment mu (Debye): 1.6087
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1123.573
Zero-point vibrational energy (Hartree): 0.126435
Internal energy at 0 K (Hartree): -400.787819
Internal energy at 298.15 K (Hartree): -400.780542
Enthalpy at 298.15 K (Hartree): -400.779597
Free energy at 298.15 K (Hartree): -400.819307
Heat capacity at 298.15 K (cal/mol K): 28.682
Atomization energy at 0 K (kcal/mol): -1700.589550576
Atomization energy at 298.15 K (kcal/mol): -1710.2444040501
Atomization enthalpy at 298.15 K (kcal/mol): -1719.133696544
Atomization free energy at 298.15 K (kcal/mol): -1590.84199153