Molecule SMILES: CCCN(CC#N)C=O
Rotational constants A, B, C (GHz): 1.75093, 1.14479, 0.75584
Dipole moment mu (Debye): 4.3642
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1524.0301
Zero-point vibrational energy (Hartree): 0.158181
Internal energy at 0 K (Hartree): -419.246865
Internal energy at 298.15 K (Hartree): -419.236719
Enthalpy at 298.15 K (Hartree): -419.235775
Free energy at 298.15 K (Hartree): -419.283626
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -1839.3556358181
Atomization energy at 298.15 K (kcal/mol): -1849.875196694
Atomization enthalpy at 298.15 K (kcal/mol): -1860.544104712
Atomization free energy at 298.15 K (kcal/mol): -1712.5523821521