Molecule SMILES: CC1=NCC(C)(CO)O1
Rotational constants A, B, C (GHz): 2.616, 1.26287, 1.09134
Dipole moment mu (Debye): 0.7032
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1219.2764
Zero-point vibrational energy (Hartree): 0.169901
Internal energy at 0 K (Hartree): -440.317966
Internal energy at 298.15 K (Hartree): -440.308441
Enthalpy at 298.15 K (Hartree): -440.307497
Free energy at 298.15 K (Hartree): -440.352418
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -1895.9004718081
Atomization energy at 298.15 K (kcal/mol): -1907.6982685171
Atomization enthalpy at 298.15 K (kcal/mol): -1918.96017254
Atomization free energy at 298.15 K (kcal/mol): -1761.0149022221