Molecule SMILES: CC1=CC(O)=NOC1=N
Rotational constants A, B, C (GHz): 3.05665, 1.42247, 0.9765
Dipole moment mu (Debye): 2.366
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1139.7231
Zero-point vibrational energy (Hartree): 0.112391
Internal energy at 0 K (Hartree): -453.944369
Internal energy at 298.15 K (Hartree): -453.936425
Enthalpy at 298.15 K (Hartree): -453.935481
Free energy at 298.15 K (Hartree): -453.976861
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1513.546060419
Atomization energy at 298.15 K (kcal/mol): -1521.892557628
Atomization enthalpy at 298.15 K (kcal/mol): -1530.189481626
Atomization free energy at 298.15 K (kcal/mol): -1410.549870704