Molecule SMILES: N=COCCC(=O)C#N
Rotational constants A, B, C (GHz): 6.21596, 0.5765, 0.53102
Dipole moment mu (Debye): 2.8715
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1913.6
Zero-point vibrational energy (Hartree): 0.10993
Internal energy at 0 K (Hartree): -453.954093
Internal energy at 298.15 K (Hartree): -453.94431
Enthalpy at 298.15 K (Hartree): -453.943366
Free energy at 298.15 K (Hartree): -453.991301
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1519.647957935
Atomization energy at 298.15 K (kcal/mol): -1526.840466093
Atomization enthalpy at 298.15 K (kcal/mol): -1535.137390091
Atomization free energy at 298.15 K (kcal/mol): -1419.611100664