Molecule SMILES: CN(CCCC#N)C=O
Rotational constants A, B, C (GHz): 4.68538, 0.56478, 0.55072
Dipole moment mu (Debye): 3.4597
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1964.7577
Zero-point vibrational energy (Hartree): 0.158277
Internal energy at 0 K (Hartree): -419.248917
Internal energy at 298.15 K (Hartree): -419.238641
Enthalpy at 298.15 K (Hartree): -419.237697
Free energy at 298.15 K (Hartree): -419.285856
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -1840.643284286
Atomization energy at 298.15 K (kcal/mol): -1851.081268992
Atomization enthalpy at 298.15 K (kcal/mol): -1861.75017701
Atomization free energy at 298.15 K (kcal/mol): -1713.9517272221