Molecule SMILES: C1N2CC3OC=NCC123
Rotational constants A, B, C (GHz): 3.14004, 1.83313, 1.3317
Dipole moment mu (Debye): 2.6358
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 944.82
Zero-point vibrational energy (Hartree): 0.138729
Internal energy at 0 K (Hartree): -417.967807
Internal energy at 298.15 K (Hartree): -417.961014
Enthalpy at 298.15 K (Hartree): -417.960069
Free energy at 298.15 K (Hartree): -417.999031
Heat capacity at 298.15 K (cal/mol K): 27.025
Atomization energy at 0 K (kcal/mol): -1664.58684921
Atomization energy at 298.15 K (kcal/mol): -1675.433342275
Atomization enthalpy at 298.15 K (kcal/mol): -1684.915630774
Atomization free energy at 298.15 K (kcal/mol): -1547.680039983