Molecule SMILES: OC1CNC2=C1NC=N2
Rotational constants A, B, C (GHz): 3.07705, 1.62122, 1.10784
Dipole moment mu (Debye): 3.1675
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1040.1221
Zero-point vibrational energy (Hartree): 0.128021
Internal energy at 0 K (Hartree): -434.082664
Internal energy at 298.15 K (Hartree): -434.075293
Enthalpy at 298.15 K (Hartree): -434.074349
Free energy at 298.15 K (Hartree): -434.114635
Heat capacity at 298.15 K (cal/mol K): 28.394
Atomization energy at 0 K (kcal/mol): -1588.0564790791
Atomization energy at 298.15 K (kcal/mol): -1597.651091689
Atomization enthalpy at 298.15 K (kcal/mol): -1606.541011692
Atomization free energy at 298.15 K (kcal/mol): -1477.9957930421