Molecule SMILES: C1OC2COC1C1NC21
Rotational constants A, B, C (GHz): 2.587, 1.97686, 1.93066
Dipole moment mu (Debye): 2.2673
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 850.7663
Zero-point vibrational energy (Hartree): 0.151745
Internal energy at 0 K (Hartree): -439.048662
Internal energy at 298.15 K (Hartree): -439.042305
Enthalpy at 298.15 K (Hartree): -439.041361
Free energy at 298.15 K (Hartree): -439.078999
Heat capacity at 298.15 K (cal/mol K): 26.847
Atomization energy at 0 K (kcal/mol): -1727.2524079861
Atomization energy at 298.15 K (kcal/mol): -1739.261047719
Atomization enthalpy at 298.15 K (kcal/mol): -1749.336959732
Atomization free energy at 298.15 K (kcal/mol): -1603.155600637