Molecule SMILES: CCC(=O)C(C)NC=O
Rotational constants A, B, C (GHz): 3.71454, 0.82041, 0.7359
Dipole moment mu (Debye): 2.9053
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1586.5617
Zero-point vibrational energy (Hartree): 0.16845
Internal energy at 0 K (Hartree): -440.342289
Internal energy at 298.15 K (Hartree): -440.331762
Enthalpy at 298.15 K (Hartree): -440.330818
Free energy at 298.15 K (Hartree): -440.378971
Heat capacity at 298.15 K (cal/mol K): 36.701
Atomization energy at 0 K (kcal/mol): -1911.1633732151
Atomization energy at 298.15 K (kcal/mol): -1922.3324059061
Atomization enthalpy at 298.15 K (kcal/mol): -1933.594309929
Atomization free energy at 298.15 K (kcal/mol): -1777.677148699