Molecule SMILES: CCNC(=O)C(C)CO
Rotational constants A, B, C (GHz): 3.65284, 0.72416, 0.70199
Dipole moment mu (Debye): 2.3644
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1740.0374
Zero-point vibrational energy (Hartree): 0.192064
Internal energy at 0 K (Hartree): -441.521998
Internal energy at 298.15 K (Hartree): -441.510514
Enthalpy at 298.15 K (Hartree): -441.50957
Free energy at 298.15 K (Hartree): -441.561128
Heat capacity at 298.15 K (cal/mol K): 39.643
Atomization energy at 0 K (kcal/mol): -2023.589768182
Atomization energy at 298.15 K (kcal/mol): -2035.935380248
Atomization enthalpy at 298.15 K (kcal/mol): -2048.383276281
Atomization free energy at 298.15 K (kcal/mol): -1878.268723926