Molecule SMILES: CC1=C(NN=C1)OC=N
Rotational constants A, B, C (GHz): 3.21811, 1.19065, 0.9062
Dipole moment mu (Debye): 2.2306
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1242.5322
Zero-point vibrational energy (Hartree): 0.124865
Internal energy at 0 K (Hartree): -434.080833
Internal energy at 298.15 K (Hartree): -434.072133
Enthalpy at 298.15 K (Hartree): -434.071189
Free energy at 298.15 K (Hartree): -434.115473
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1586.9075101
Atomization energy at 298.15 K (kcal/mol): -1595.668163249
Atomization enthalpy at 298.15 K (kcal/mol): -1604.558083252
Atomization free energy at 298.15 K (kcal/mol): -1478.521645584