Molecule SMILES: c1ncnc(n1)O
Rotational constants A, B, C (GHz): 6.39619, 2.93895, 2.01369
Dipole moment mu (Debye): 1.4464
Isotropic polarizability alpha (Bohr^3): 48.86
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 570.3717
Zero-point vibrational energy (Hartree): 0.070515
Internal energy at 0 K (Hartree): -355.557059
Internal energy at 298.15 K (Hartree): -355.552144
Enthalpy at 298.15 K (Hartree): -355.5512
Free energy at 298.15 K (Hartree): -355.58575
Heat capacity at 298.15 K (cal/mol K): 17.897
Atomization energy at 0 K (kcal/mol): -1066.615952858
Atomization energy at 298.15 K (kcal/mol): -1072.41915609
Atomization enthalpy at 298.15 K (kcal/mol): -1077.752355081
Atomization free energy at 298.15 K (kcal/mol): -999.493197655