Molecule SMILES: C1C2OC2C2=C1NN=N2
Rotational constants A, B, C (GHz): 4.11862, 1.59441, 1.24807
Dipole moment mu (Debye): 4.9599
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 931.1732
Zero-point vibrational energy (Hartree): 0.104373
Internal energy at 0 K (Hartree): -432.83802
Internal energy at 298.15 K (Hartree): -432.831975
Enthalpy at 298.15 K (Hartree): -432.83103
Free energy at 298.15 K (Hartree): -432.868421
Heat capacity at 298.15 K (cal/mol K): 24.082
Atomization energy at 0 K (kcal/mol): -1434.882787197
Atomization energy at 298.15 K (kcal/mol): -1443.5323712531
Atomization enthalpy at 298.15 K (kcal/mol): -1451.235671737
Atomization free energy at 298.15 K (kcal/mol): -1337.2078738021