Molecule SMILES: OCC1OCC2NC12
Rotational constants A, B, C (GHz): 4.27128, 1.62082, 1.3412
Dipole moment mu (Debye): 3.7963
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 926.6389
Zero-point vibrational energy (Hartree): 0.143928
Internal energy at 0 K (Hartree): -400.966977
Internal energy at 298.15 K (Hartree): -400.959777
Enthalpy at 298.15 K (Hartree): -400.958833
Free energy at 298.15 K (Hartree): -400.998551
Heat capacity at 298.15 K (cal/mol K): 27.376
Atomization energy at 0 K (kcal/mol): -1579.842386269
Atomization energy at 298.15 K (kcal/mol): -1590.432855662
Atomization enthalpy at 298.15 K (kcal/mol): -1599.916399179
Atomization free energy at 298.15 K (kcal/mol): -1465.648925958