Molecule SMILES: CCC12NCC1OC2=N
Rotational constants A, B, C (GHz): 2.27198, 1.70916, 1.2016
Dipole moment mu (Debye): 3.3232
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1097.1392
Zero-point vibrational energy (Hartree): 0.159817
Internal energy at 0 K (Hartree): -419.177897
Internal energy at 298.15 K (Hartree): -419.169422
Enthalpy at 298.15 K (Hartree): -419.168478
Free energy at 298.15 K (Hartree): -419.210944
Heat capacity at 298.15 K (cal/mol K): 32.196
Atomization energy at 0 K (kcal/mol): -1796.077595106
Atomization energy at 298.15 K (kcal/mol): -1807.6457235211
Atomization enthalpy at 298.15 K (kcal/mol): -1818.314631539
Atomization free energy at 298.15 K (kcal/mol): -1666.943773014