Molecule SMILES: CNC(=O)CC(C)C=O
Rotational constants A, B, C (GHz): 3.38455, 0.78703, 0.70742
Dipole moment mu (Debye): 2.6635
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1645.8449
Zero-point vibrational energy (Hartree): 0.167913
Internal energy at 0 K (Hartree): -440.336283
Internal energy at 298.15 K (Hartree): -440.325369
Enthalpy at 298.15 K (Hartree): -440.324425
Free energy at 298.15 K (Hartree): -440.374113
Heat capacity at 298.15 K (cal/mol K): 37.08
Atomization energy at 0 K (kcal/mol): -1907.394554161
Atomization energy at 298.15 K (kcal/mol): -1918.320740869
Atomization enthalpy at 298.15 K (kcal/mol): -1929.582644892
Atomization free energy at 298.15 K (kcal/mol): -1774.628709977