Molecule SMILES: OC1COC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.16048, 1.65476, 1.18063
Dipole moment mu (Debye): 3.4545
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 960.389
Zero-point vibrational energy (Hartree): 0.089632
Internal energy at 0 K (Hartree): -489.825699
Internal energy at 298.15 K (Hartree): -489.818739
Enthalpy at 298.15 K (Hartree): -489.817794
Free energy at 298.15 K (Hartree): -489.857373
Heat capacity at 298.15 K (cal/mol K): 25.988
Atomization energy at 0 K (kcal/mol): -1302.7463345401
Atomization energy at 298.15 K (kcal/mol): -1309.932567608
Atomization enthalpy at 298.15 K (kcal/mol): -1317.042872087
Atomization free energy at 298.15 K (kcal/mol): -1212.351780563