Molecule SMILES: C(=N)Nc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.32182, 1.26386, 0.91553
Dipole moment mu (Debye): 2.6479
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1179.1814
Zero-point vibrational energy (Hartree): 0.10269
Internal energy at 0 K (Hartree): -466.179857
Internal energy at 298.15 K (Hartree): -466.171516
Enthalpy at 298.15 K (Hartree): -466.170572
Free energy at 298.15 K (Hartree): -466.213763
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1351.837618628
Atomization energy at 298.15 K (kcal/mol): -1359.045187002
Atomization enthalpy at 298.15 K (kcal/mol): -1366.749114995
Atomization free energy at 298.15 K (kcal/mol): -1255.74591044