Molecule SMILES: Cn1c(c(nn1)O)O
Rotational constants A, B, C (GHz): 3.60639, 2.08508, 1.33233
Dipole moment mu (Debye): 3.0054
Isotropic polarizability alpha (Bohr^3): 56.85
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 851.2228
Zero-point vibrational energy (Hartree): 0.095291
Internal energy at 0 K (Hartree): -431.908904
Internal energy at 298.15 K (Hartree): -431.901092
Enthalpy at 298.15 K (Hartree): -431.900148
Free energy at 298.15 K (Hartree): -431.94107
Heat capacity at 298.15 K (cal/mol K): 27.347
Atomization energy at 0 K (kcal/mol): -1246.535333338
Atomization energy at 298.15 K (kcal/mol): -1253.186301229
Atomization enthalpy at 298.15 K (kcal/mol): -1260.297860726
Atomization free energy at 298.15 K (kcal/mol): -1158.839068061