Molecule SMILES: OC1=NC=NOC1=N
Rotational constants A, B, C (GHz): 3.40737, 2.52394, 1.44993
Dipole moment mu (Debye): 2.1525
Isotropic polarizability alpha (Bohr^3): 57.53
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 762.769
Zero-point vibrational energy (Hartree): 0.073279
Internal energy at 0 K (Hartree): -430.700425
Internal energy at 298.15 K (Hartree): -430.694255
Enthalpy at 298.15 K (Hartree): -430.693311
Free energy at 298.15 K (Hartree): -430.731027
Heat capacity at 298.15 K (cal/mol K): 22.77
Atomization energy at 0 K (kcal/mol): -1116.055504441
Atomization energy at 298.15 K (kcal/mol): -1121.959736622
Atomization enthalpy at 298.15 K (kcal/mol): -1127.885304109
Atomization free energy at 298.15 K (kcal/mol): -1040.74877686