Molecule SMILES: C(=N)Nc1nc([nH]n1)O
Rotational constants A, B, C (GHz): 5.92548, 0.95645, 0.82352
Dipole moment mu (Debye): 2.87
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1295.6897
Zero-point vibrational energy (Hartree): 0.103432
Internal energy at 0 K (Hartree): -466.211965
Internal energy at 298.15 K (Hartree): -466.204003
Enthalpy at 298.15 K (Hartree): -466.203059
Free energy at 298.15 K (Hartree): -466.245003
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1371.9856776
Atomization energy at 298.15 K (kcal/mol): -1379.431071885
Atomization enthalpy at 298.15 K (kcal/mol): -1387.134999878
Atomization free energy at 298.15 K (kcal/mol): -1275.3492916