Molecule SMILES: CCCC(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.40425, 0.96646, 0.72761
Dipole moment mu (Debye): 1.5421
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1576.5607
Zero-point vibrational energy (Hartree): 0.168616
Internal energy at 0 K (Hartree): -440.339377
Internal energy at 298.15 K (Hartree): -440.32896
Enthalpy at 298.15 K (Hartree): -440.328016
Free energy at 298.15 K (Hartree): -440.375783
Heat capacity at 298.15 K (cal/mol K): 36.905
Atomization energy at 0 K (kcal/mol): -1909.3360670071
Atomization energy at 298.15 K (kcal/mol): -1920.574125688
Atomization enthalpy at 298.15 K (kcal/mol): -1931.836029711
Atomization free energy at 298.15 K (kcal/mol): -1775.6766500071