Molecule SMILES: OC1COC2=C1OC=N2
Rotational constants A, B, C (GHz): 3.12302, 1.66659, 1.1819
Dipole moment mu (Debye): 1.1015
Isotropic polarizability alpha (Bohr^3): 63.04
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 975.7924
Zero-point vibrational energy (Hartree): 0.103059
Internal energy at 0 K (Hartree): -473.824768
Internal energy at 298.15 K (Hartree): -473.817896
Enthalpy at 298.15 K (Hartree): -473.816951
Free energy at 298.15 K (Hartree): -473.856376
Heat capacity at 298.15 K (cal/mol K): 25.956
Atomization energy at 0 K (kcal/mol): -1450.7662950051
Atomization energy at 298.15 K (kcal/mol): -1458.896929118
Atomization enthalpy at 298.15 K (kcal/mol): -1466.600229602
Atomization free energy at 298.15 K (kcal/mol): -1353.952951467