Molecule SMILES: OC1COC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.13594, 1.77325, 1.06414
Dipole moment mu (Debye): 3.2742
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1051.0199
Zero-point vibrational energy (Hartree): 0.08906
Internal energy at 0 K (Hartree): -489.889633
Internal energy at 298.15 K (Hartree): -489.881773
Enthalpy at 298.15 K (Hartree): -489.880829
Free energy at 298.15 K (Hartree): -489.922702
Heat capacity at 298.15 K (cal/mol K): 27.853
Atomization energy at 0 K (kcal/mol): -1342.8654949461
Atomization energy at 298.15 K (kcal/mol): -1349.486969914
Atomization enthalpy at 298.15 K (kcal/mol): -1356.597901902
Atomization free energy at 298.15 K (kcal/mol): -1253.3463160241