Molecule SMILES: C1C2OC2C2=C1NN=C2
Rotational constants A, B, C (GHz): 4.09817, 1.55083, 1.21988
Dipole moment mu (Debye): 2.9232
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 962.5778
Zero-point vibrational energy (Hartree): 0.116716
Internal energy at 0 K (Hartree): -416.804594
Internal energy at 298.15 K (Hartree): -416.7984
Enthalpy at 298.15 K (Hartree): -416.797456
Free energy at 298.15 K (Hartree): -416.835089
Heat capacity at 298.15 K (cal/mol K): 24.971
Atomization energy at 0 K (kcal/mol): -1562.5118427071
Atomization energy at 298.15 K (kcal/mol): -1571.957108175
Atomization enthalpy at 298.15 K (kcal/mol): -1580.254032173
Atomization free energy at 298.15 K (kcal/mol): -1458.518541191