Molecule SMILES: CCC(NC(C)=O)C=O
Rotational constants A, B, C (GHz): 1.82539, 1.30654, 0.85854
Dipole moment mu (Debye): 1.5844
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1404.25
Zero-point vibrational energy (Hartree): 0.167908
Internal energy at 0 K (Hartree): -440.339229
Internal energy at 298.15 K (Hartree): -440.328482
Enthalpy at 298.15 K (Hartree): -440.327538
Free energy at 298.15 K (Hartree): -440.376377
Heat capacity at 298.15 K (cal/mol K): 36.934
Atomization energy at 0 K (kcal/mol): -1909.243195675
Atomization energy at 298.15 K (kcal/mol): -1920.2741763861
Atomization enthalpy at 298.15 K (kcal/mol): -1931.536080409
Atomization free energy at 298.15 K (kcal/mol): -1776.049390353