Molecule SMILES: N=C1OCC2CCC1N2
Rotational constants A, B, C (GHz): 2.66798, 1.78246, 1.4442
Dipole moment mu (Debye): 3.6246
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 973.3454
Zero-point vibrational energy (Hartree): 0.164147
Internal energy at 0 K (Hartree): -419.22535
Internal energy at 298.15 K (Hartree): -419.218173
Enthalpy at 298.15 K (Hartree): -419.217229
Free energy at 298.15 K (Hartree): -419.257058
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1825.854779683
Atomization energy at 298.15 K (kcal/mol): -1838.23741478
Atomization enthalpy at 298.15 K (kcal/mol): -1848.906322798
Atomization free energy at 298.15 K (kcal/mol): -1695.88072304