Molecule SMILES: CCCC(O)CC(N)=O
Rotational constants A, B, C (GHz): 4.19786, 0.6494, 0.58734
Dipole moment mu (Debye): 3.7025
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1921.2373
Zero-point vibrational energy (Hartree): 0.192614
Internal energy at 0 K (Hartree): -441.531616
Internal energy at 298.15 K (Hartree): -441.520722
Enthalpy at 298.15 K (Hartree): -441.519778
Free energy at 298.15 K (Hartree): -441.56857
Heat capacity at 298.15 K (cal/mol K): 39.305
Atomization energy at 0 K (kcal/mol): -2029.6251497441
Atomization energy at 298.15 K (kcal/mol): -2042.34099212
Atomization enthalpy at 298.15 K (kcal/mol): -2054.788888153
Atomization free energy at 298.15 K (kcal/mol): -1882.9386459041