Molecule SMILES: CCC(C)(NC=O)C=O
Rotational constants A, B, C (GHz): 2.53711, 1.24435, 1.07849
Dipole moment mu (Debye): 4.3623
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1226.6786
Zero-point vibrational energy (Hartree): 0.167717
Internal energy at 0 K (Hartree): -440.324228
Internal energy at 298.15 K (Hartree): -440.313739
Enthalpy at 298.15 K (Hartree): -440.312794
Free energy at 298.15 K (Hartree): -440.359605
Heat capacity at 298.15 K (cal/mol K): 37.458
Atomization energy at 0 K (kcal/mol): -1899.829933166
Atomization energy at 298.15 K (kcal/mol): -1911.0228111991
Atomization enthalpy at 298.15 K (kcal/mol): -1922.284087713
Atomization free energy at 298.15 K (kcal/mol): -1765.524809405