Molecule SMILES: CCC(NCC=O)C=O
Rotational constants A, B, C (GHz): 2.50052, 0.78159, 0.61564
Dipole moment mu (Debye): 1.2286
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1757.3999
Zero-point vibrational energy (Hartree): 0.166802
Internal energy at 0 K (Hartree): -440.287361
Internal energy at 298.15 K (Hartree): -440.276469
Enthalpy at 298.15 K (Hartree): -440.275524
Free energy at 298.15 K (Hartree): -440.325482
Heat capacity at 298.15 K (cal/mol K): 36.816
Atomization energy at 0 K (kcal/mol): -1876.695558863
Atomization energy at 298.15 K (kcal/mol): -1887.6355507691
Atomization enthalpy at 298.15 K (kcal/mol): -1898.896827283
Atomization free energy at 298.15 K (kcal/mol): -1744.1123197981