Molecule SMILES: COCCC(O)C(N)=O
Rotational constants A, B, C (GHz): 3.84132, 0.67463, 0.60589
Dipole moment mu (Debye): 3.4774
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1837.0098
Zero-point vibrational energy (Hartree): 0.168348
Internal energy at 0 K (Hartree): -477.444825
Internal energy at 298.15 K (Hartree): -477.433888
Enthalpy at 298.15 K (Hartree): -477.432944
Free energy at 298.15 K (Hartree): -477.482124
Heat capacity at 298.15 K (cal/mol K): 37.803
Atomization energy at 0 K (kcal/mol): -1838.8297832761
Atomization energy at 298.15 K (kcal/mol): -1849.7409097681
Atomization enthalpy at 298.15 K (kcal/mol): -1861.0028137911
Atomization free energy at 298.15 K (kcal/mol): -1705.4747081411