Molecule SMILES: CC(NCCC#N)C=O
Rotational constants A, B, C (GHz): 5.67837, 0.55291, 0.51994
Dipole moment mu (Debye): 1.645
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 2013.8583
Zero-point vibrational energy (Hartree): 0.157025
Internal energy at 0 K (Hartree): -419.221511
Internal energy at 298.15 K (Hartree): -419.211052
Enthalpy at 298.15 K (Hartree): -419.210107
Free energy at 298.15 K (Hartree): -419.258602
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -1823.4457726321
Atomization energy at 298.15 K (kcal/mol): -1833.768923191
Atomization enthalpy at 298.15 K (kcal/mol): -1844.4372037
Atomization free energy at 298.15 K (kcal/mol): -1696.849596936