Molecule SMILES: CCC(C)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.02344, 1.14048, 1.056
Dipole moment mu (Debye): 5.9609
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1320.7616
Zero-point vibrational energy (Hartree): 0.168244
Internal energy at 0 K (Hartree): -440.33091
Internal energy at 298.15 K (Hartree): -440.320508
Enthalpy at 298.15 K (Hartree): -440.319564
Free energy at 298.15 K (Hartree): -440.366899
Heat capacity at 298.15 K (cal/mol K): 36.426
Atomization energy at 0 K (kcal/mol): -1904.0229483041
Atomization energy at 298.15 K (kcal/mol): -1915.2704196201
Atomization enthalpy at 298.15 K (kcal/mol): -1926.5323236431
Atomization free energy at 298.15 K (kcal/mol): -1770.101860051