Molecule SMILES: C1C=CN(C1=O)C(=N)N
Rotational constants A, B, C (GHz): 2.82467, 1.57245, 1.02632
Dipole moment mu (Debye): 4.6127
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1105.57
Zero-point vibrational energy (Hartree): 0.126138
Internal energy at 0 K (Hartree): -434.120852
Internal energy at 298.15 K (Hartree): -434.11295
Enthalpy at 298.15 K (Hartree): -434.112006
Free energy at 298.15 K (Hartree): -434.153459
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1612.019792771
Atomization energy at 298.15 K (kcal/mol): -1621.281198102
Atomization enthalpy at 298.15 K (kcal/mol): -1630.171118105
Atomization free energy at 298.15 K (kcal/mol): -1502.358202458