Molecule SMILES: C(=Nc1c(n[nH]n1)O)N
Rotational constants A, B, C (GHz): 3.58257, 1.09878, 0.84113
Dipole moment mu (Debye): 4.8323
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1271.3344
Zero-point vibrational energy (Hartree): 0.102827
Internal energy at 0 K (Hartree): -466.194225
Internal energy at 298.15 K (Hartree): -466.185906
Enthalpy at 298.15 K (Hartree): -466.184962
Free energy at 298.15 K (Hartree): -466.227609
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1360.85366794
Atomization energy at 298.15 K (kcal/mol): -1368.075041512
Atomization enthalpy at 298.15 K (kcal/mol): -1375.778969505
Atomization free energy at 298.15 K (kcal/mol): -1264.434400054