Molecule SMILES: CC1COC2=C1N=NN2
Rotational constants A, B, C (GHz): 3.0607, 1.63697, 1.13151
Dipole moment mu (Debye): 3.9794
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1040.4996
Zero-point vibrational energy (Hartree): 0.126663
Internal energy at 0 K (Hartree): -434.050978
Internal energy at 298.15 K (Hartree): -434.04353
Enthalpy at 298.15 K (Hartree): -434.042585
Free energy at 298.15 K (Hartree): -434.083643
Heat capacity at 298.15 K (cal/mol K): 27.88
Atomization energy at 0 K (kcal/mol): -1568.1732289051
Atomization energy at 298.15 K (kcal/mol): -1577.719523322
Atomization enthalpy at 298.15 K (kcal/mol): -1586.608815816
Atomization free energy at 298.15 K (kcal/mol): -1458.548034114