Molecule SMILES: CC1=C(O)C(=N)C=NN1
Rotational constants A, B, C (GHz): 2.35407, 1.88097, 1.05243
Dipole moment mu (Debye): 2.874
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1083.453
Zero-point vibrational energy (Hartree): 0.126102
Internal energy at 0 K (Hartree): -434.091382
Internal energy at 298.15 K (Hartree): -434.083313
Enthalpy at 298.15 K (Hartree): -434.082369
Free energy at 298.15 K (Hartree): -434.124119
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1593.5271025411
Atomization energy at 298.15 K (kcal/mol): -1602.683713869
Atomization enthalpy at 298.15 K (kcal/mol): -1611.573633872
Atomization free energy at 298.15 K (kcal/mol): -1483.947088398