Molecule SMILES: CCC(=O)NC(C)C
Rotational constants A, B, C (GHz): 4.36301, 0.95609, 0.93389
Dipole moment mu (Debye): 3.3235
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1394.9958
Zero-point vibrational energy (Hartree): 0.186699
Internal energy at 0 K (Hartree): -366.315288
Internal energy at 298.15 K (Hartree): -366.304958
Enthalpy at 298.15 K (Hartree): -366.304014
Free energy at 298.15 K (Hartree): -366.352289
Heat capacity at 298.15 K (cal/mol K): 36.156
Atomization energy at 0 K (kcal/mol): -1934.401286503
Atomization energy at 298.15 K (kcal/mol): -1946.582491211
Atomization enthalpy at 298.15 K (kcal/mol): -1958.438018748
Atomization free energy at 298.15 K (kcal/mol): -1797.127417663