Molecule SMILES: N=COC1=CNN=C1
Rotational constants A, B, C (GHz): 7.78532, 1.19465, 1.06107
Dipole moment mu (Debye): 2.8366
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1034.5556
Zero-point vibrational energy (Hartree): 0.097482
Internal energy at 0 K (Hartree): -394.784066
Internal energy at 298.15 K (Hartree): -394.777225
Enthalpy at 298.15 K (Hartree): -394.776281
Free energy at 298.15 K (Hartree): -394.81593
Heat capacity at 298.15 K (cal/mol K): 24.367
Atomization energy at 0 K (kcal/mol): -1304.874217559
Atomization energy at 298.15 K (kcal/mol): -1312.135124198
Atomization enthalpy at 298.15 K (kcal/mol): -1319.246683695
Atomization free energy at 298.15 K (kcal/mol): -1217.244468236