Molecule SMILES: CC1OCC2=C1NN=N2
Rotational constants A, B, C (GHz): 3.19149, 1.58615, 1.12791
Dipole moment mu (Debye): 3.8404
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1040.6039
Zero-point vibrational energy (Hartree): 0.126629
Internal energy at 0 K (Hartree): -434.053551
Internal energy at 298.15 K (Hartree): -434.04617
Enthalpy at 298.15 K (Hartree): -434.045225
Free energy at 298.15 K (Hartree): -434.085744
Heat capacity at 298.15 K (cal/mol K): 27.607
Atomization energy at 0 K (kcal/mol): -1569.7878095621
Atomization energy at 298.15 K (kcal/mol): -1579.3761470821
Atomization enthalpy at 298.15 K (kcal/mol): -1588.265439576
Atomization free energy at 298.15 K (kcal/mol): -1459.8664305231