Molecule SMILES: OC1CCOCC2NC12
Rotational constants A, B, C (GHz): 2.17912, 1.85423, 1.28295
Dipole moment mu (Debye): 2.1067
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1046.3039
Zero-point vibrational energy (Hartree): 0.173393
Internal energy at 0 K (Hartree): -440.247992
Internal energy at 298.15 K (Hartree): -440.240024
Enthalpy at 298.15 K (Hartree): -440.239079
Free energy at 298.15 K (Hartree): -440.280017
Heat capacity at 298.15 K (cal/mol K): 31.933
Atomization energy at 0 K (kcal/mol): -1851.9911570421
Atomization energy at 298.15 K (kcal/mol): -1864.7659852641
Atomization enthalpy at 298.15 K (kcal/mol): -1876.027261778
Atomization free energy at 298.15 K (kcal/mol): -1715.582623113