Molecule SMILES: OC1CC2=C(C1)C=NN2
Rotational constants A, B, C (GHz): 3.73821, 1.32488, 1.12901
Dipole moment mu (Debye): 1.6186
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1076.5455
Zero-point vibrational energy (Hartree): 0.13991
Internal energy at 0 K (Hartree): -418.029837
Internal energy at 298.15 K (Hartree): -418.02267
Enthalpy at 298.15 K (Hartree): -418.021726
Free energy at 298.15 K (Hartree): -418.061459
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1703.5112324801
Atomization energy at 298.15 K (kcal/mol): -1714.1230371791
Atomization enthalpy at 298.15 K (kcal/mol): -1723.605953187
Atomization free energy at 298.15 K (kcal/mol): -1586.8541718351