Molecule SMILES: C1C=Cc2c1c(n[nH]2)O
Rotational constants A, B, C (GHz): 3.43417, 1.58127, 1.08997
Dipole moment mu (Debye): 1.9884
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1032.4083
Zero-point vibrational energy (Hartree): 0.115781
Internal energy at 0 K (Hartree): -416.834228
Internal energy at 298.15 K (Hartree): -416.827328
Enthalpy at 298.15 K (Hartree): -416.826384
Free energy at 298.15 K (Hartree): -416.865243
Heat capacity at 298.15 K (cal/mol K): 27.501
Atomization energy at 0 K (kcal/mol): -1581.107444413
Atomization energy at 298.15 K (kcal/mol): -1590.1096885271
Atomization enthalpy at 298.15 K (kcal/mol): -1598.406612525
Atomization free energy at 298.15 K (kcal/mol): -1477.440447577