Molecule SMILES: CC(O)C(CO)C1CN1
Rotational constants A, B, C (GHz): 1.82527, 1.45515, 1.02657
Dipole moment mu (Debye): 1.2443
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1278.0402
Zero-point vibrational energy (Hartree): 0.194066
Internal energy at 0 K (Hartree): -441.444178
Internal energy at 298.15 K (Hartree): -441.434068
Enthalpy at 298.15 K (Hartree): -441.433124
Free energy at 298.15 K (Hartree): -441.479347
Heat capacity at 298.15 K (cal/mol K): 37.733
Atomization energy at 0 K (kcal/mol): -1974.7570178021
Atomization energy at 298.15 K (kcal/mol): -1987.964827234
Atomization enthalpy at 298.15 K (kcal/mol): -2000.412723267
Atomization free energy at 298.15 K (kcal/mol): -1826.950410397