Molecule SMILES: CC(C)OCCNC=O
Rotational constants A, B, C (GHz): 4.22475, 0.62863, 0.57256
Dipole moment mu (Debye): 4.1687
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1963.2732
Zero-point vibrational energy (Hartree): 0.192105
Internal energy at 0 K (Hartree): -441.514038
Internal energy at 298.15 K (Hartree): -441.503089
Enthalpy at 298.15 K (Hartree): -441.502144
Free energy at 298.15 K (Hartree): -441.55203
Heat capacity at 298.15 K (cal/mol K): 38.182
Atomization energy at 0 K (kcal/mol): -2018.5947965421
Atomization energy at 298.15 K (kcal/mol): -2031.276125923
Atomization enthalpy at 298.15 K (kcal/mol): -2043.723394447
Atomization free energy at 298.15 K (kcal/mol): -1872.559647044