Molecule SMILES: C1C2OC2C2=CN=NN12
Rotational constants A, B, C (GHz): 4.23432, 1.62793, 1.27782
Dipole moment mu (Debye): 4.6199
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 914.9643
Zero-point vibrational energy (Hartree): 0.104476
Internal energy at 0 K (Hartree): -432.841675
Internal energy at 298.15 K (Hartree): -432.835712
Enthalpy at 298.15 K (Hartree): -432.834768
Free energy at 298.15 K (Hartree): -432.872084
Heat capacity at 298.15 K (cal/mol K): 23.438
Atomization energy at 0 K (kcal/mol): -1437.1763325921
Atomization energy at 298.15 K (kcal/mol): -1445.8773723861
Atomization enthalpy at 298.15 K (kcal/mol): -1453.581300379
Atomization free energy at 298.15 K (kcal/mol): -1339.5064392691