Molecule SMILES: C(=N)Nc1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 5.72409, 1.01332, 0.86091
Dipole moment mu (Debye): 5.4926
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1242.861
Zero-point vibrational energy (Hartree): 0.104215
Internal energy at 0 K (Hartree): -466.223583
Internal energy at 298.15 K (Hartree): -466.215999
Enthalpy at 298.15 K (Hartree): -466.215055
Free energy at 298.15 K (Hartree): -466.255775
Heat capacity at 298.15 K (cal/mol K): 28.34
Atomization energy at 0 K (kcal/mol): -1379.276077162
Atomization energy at 298.15 K (kcal/mol): -1386.958669849
Atomization enthalpy at 298.15 K (kcal/mol): -1394.662597842
Atomization free energy at 298.15 K (kcal/mol): -1282.108818548