Molecule SMILES: O=C1C2NC=NC1C=C2
Rotational constants A, B, C (GHz): 2.38565, 1.99293, 1.91711
Dipole moment mu (Debye): 4.2079
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 836.1841
Zero-point vibrational energy (Hartree): 0.115843
Internal energy at 0 K (Hartree): -416.820323
Internal energy at 298.15 K (Hartree): -416.813787
Enthalpy at 298.15 K (Hartree): -416.812842
Free energy at 298.15 K (Hartree): -416.850958
Heat capacity at 298.15 K (cal/mol K): 26.282
Atomization energy at 0 K (kcal/mol): -1572.381931768
Atomization energy at 298.15 K (kcal/mol): -1581.612589158
Atomization enthalpy at 298.15 K (kcal/mol): -1589.908885647
Atomization free energy at 298.15 K (kcal/mol): -1468.476481512