Molecule SMILES: OC1=NC=CNC1=N
Rotational constants A, B, C (GHz): 3.34736, 2.46151, 1.41844
Dipole moment mu (Debye): 2.1775
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 802.2411
Zero-point vibrational energy (Hartree): 0.098882
Internal energy at 0 K (Hartree): -394.825035
Internal energy at 298.15 K (Hartree): -394.818739
Enthalpy at 298.15 K (Hartree): -394.817795
Free energy at 298.15 K (Hartree): -394.855345
Heat capacity at 298.15 K (cal/mol K): 24.636
Atomization energy at 0 K (kcal/mol): -1330.58263378
Atomization energy at 298.15 K (kcal/mol): -1338.185532824
Atomization enthalpy at 298.15 K (kcal/mol): -1345.297092321
Atomization free energy at 298.15 K (kcal/mol): -1241.977735471