Molecule SMILES: OC1CCC2=C1OC=N2
Rotational constants A, B, C (GHz): 2.98733, 1.62284, 1.14767
Dipole moment mu (Debye): 0.5754
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1030.8652
Zero-point vibrational energy (Hartree): 0.127097
Internal energy at 0 K (Hartree): -437.913539
Internal energy at 298.15 K (Hartree): -437.906355
Enthalpy at 298.15 K (Hartree): -437.90541
Free energy at 298.15 K (Hartree): -437.945496
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1642.8041292931
Atomization energy at 298.15 K (kcal/mol): -1652.5167135951
Atomization enthalpy at 298.15 K (kcal/mol): -1661.406006089
Atomization free energy at 298.15 K (kcal/mol): -1533.094848296