Molecule SMILES: CN1C(=N)C=NC=C1O
Rotational constants A, B, C (GHz): 2.34287, 1.98042, 1.08038
Dipole moment mu (Debye): 3.0152
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1053.9338
Zero-point vibrational energy (Hartree): 0.126009
Internal energy at 0 K (Hartree): -434.098583
Internal energy at 298.15 K (Hartree): -434.090588
Enthalpy at 298.15 K (Hartree): -434.089644
Free energy at 298.15 K (Hartree): -434.131116
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1598.04579485
Atomization energy at 298.15 K (kcal/mol): -1607.248841844
Atomization enthalpy at 298.15 K (kcal/mol): -1616.138761847
Atomization free energy at 298.15 K (kcal/mol): -1488.337768871