Molecule SMILES: CC(N)C(=O)OC1CC1
Rotational constants A, B, C (GHz): 3.68829, 0.88179, 0.8122
Dipole moment mu (Debye): 2.2026
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1501.0788
Zero-point vibrational energy (Hartree): 0.169311
Internal energy at 0 K (Hartree): -440.296792
Internal energy at 298.15 K (Hartree): -440.286711
Enthalpy at 298.15 K (Hartree): -440.285767
Free energy at 298.15 K (Hartree): -440.333511
Heat capacity at 298.15 K (cal/mol K): 36.019
Atomization energy at 0 K (kcal/mol): -1882.613596242
Atomization energy at 298.15 K (kcal/mol): -1894.0624979471
Atomization enthalpy at 298.15 K (kcal/mol): -1905.3244019701
Atomization free energy at 298.15 K (kcal/mol): -1749.150589559