Molecule SMILES: O=C1C=CC2NC=NC12
Rotational constants A, B, C (GHz): 3.13562, 1.76316, 1.28501
Dipole moment mu (Debye): 5.6393
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 938.5456
Zero-point vibrational energy (Hartree): 0.115794
Internal energy at 0 K (Hartree): -416.844961
Internal energy at 298.15 K (Hartree): -416.838272
Enthalpy at 298.15 K (Hartree): -416.837328
Free energy at 298.15 K (Hartree): -416.876186
Heat capacity at 298.15 K (cal/mol K): 26.053
Atomization energy at 0 K (kcal/mol): -1587.8424985101
Atomization energy at 298.15 K (kcal/mol): -1596.9771470231
Atomization enthalpy at 298.15 K (kcal/mol): -1605.274071021
Atomization free energy at 298.15 K (kcal/mol): -1484.307278564