Molecule SMILES: C1OC2C1NC1COC21
Rotational constants A, B, C (GHz): 2.8118, 1.86561, 1.50698
Dipole moment mu (Debye): 3.6877
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 921.7331
Zero-point vibrational energy (Hartree): 0.150587
Internal energy at 0 K (Hartree): -439.032673
Internal energy at 298.15 K (Hartree): -439.025737
Enthalpy at 298.15 K (Hartree): -439.024793
Free energy at 298.15 K (Hartree): -439.064875
Heat capacity at 298.15 K (cal/mol K): 27.186
Atomization energy at 0 K (kcal/mol): -1717.219166585
Atomization energy at 298.15 K (kcal/mol): -1728.864478607
Atomization enthalpy at 298.15 K (kcal/mol): -1738.94039062
Atomization free energy at 298.15 K (kcal/mol): -1594.292663521