Molecule SMILES: C1CC2OC(O1)C1NC21
Rotational constants A, B, C (GHz): 2.51566, 1.99299, 1.91266
Dipole moment mu (Debye): 2.7817
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 859.0853
Zero-point vibrational energy (Hartree): 0.151805
Internal energy at 0 K (Hartree): -439.050005
Internal energy at 298.15 K (Hartree): -439.043574
Enthalpy at 298.15 K (Hartree): -439.04263
Free energy at 298.15 K (Hartree): -439.080527
Heat capacity at 298.15 K (cal/mol K): 26.919
Atomization energy at 0 K (kcal/mol): -1728.0951525731
Atomization energy at 298.15 K (kcal/mol): -1740.05735664
Atomization enthalpy at 298.15 K (kcal/mol): -1750.133268653
Atomization free energy at 298.15 K (kcal/mol): -1604.114434389