Molecule SMILES: CC1NC1CC(C)=O
Rotational constants A, B, C (GHz): 4.50571, 1.06084, 0.94074
Dipole moment mu (Debye): 2.0881
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1283.3683
Zero-point vibrational energy (Hartree): 0.16321
Internal energy at 0 K (Hartree): -365.063729
Internal energy at 298.15 K (Hartree): -365.054344
Enthalpy at 298.15 K (Hartree): -365.053399
Free energy at 298.15 K (Hartree): -365.099058
Heat capacity at 298.15 K (cal/mol K): 32.884
Atomization energy at 0 K (kcal/mol): -1776.888369886
Atomization energy at 298.15 K (kcal/mol): -1787.8854651111
Atomization enthalpy at 298.15 K (kcal/mol): -1798.554373129
Atomization free energy at 298.15 K (kcal/mol): -1651.93626777