Molecule SMILES: CC1=C(N)C(=N)N=CO1
Rotational constants A, B, C (GHz): 2.42278, 1.85521, 1.05897
Dipole moment mu (Debye): 3.1283
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1081.437
Zero-point vibrational energy (Hartree): 0.125907
Internal energy at 0 K (Hartree): -434.106308
Internal energy at 298.15 K (Hartree): -434.098125
Enthalpy at 298.15 K (Hartree): -434.097181
Free energy at 298.15 K (Hartree): -434.13897
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1602.893301875
Atomization energy at 298.15 K (kcal/mol): -1611.978377177
Atomization enthalpy at 298.15 K (kcal/mol): -1620.86829718
Atomization free energy at 298.15 K (kcal/mol): -1493.266224557