Molecule SMILES: c1([nH]c(nn1)O)O
Rotational constants A, B, C (GHz): 7.84763, 2.1922, 1.71353
Dipole moment mu (Debye): 3.0015
Isotropic polarizability alpha (Bohr^3): 43.75
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 644.8994
Zero-point vibrational energy (Hartree): 0.068384
Internal energy at 0 K (Hartree): -392.650949
Internal energy at 298.15 K (Hartree): -392.645218
Enthalpy at 298.15 K (Hartree): -392.644274
Free energy at 298.15 K (Hartree): -392.68019
Heat capacity at 298.15 K (cal/mol K): 21.373
Atomization energy at 0 K (kcal/mol): -988.856920105
Atomization energy at 298.15 K (kcal/mol): -994.147448484
Atomization enthalpy at 298.15 K (kcal/mol): -999.480647475
Atomization free energy at 298.15 K (kcal/mol): -921.82327118