Molecule SMILES: CC(CNCC#N)C=O
Rotational constants A, B, C (GHz): 4.27429, 0.62197, 0.56314
Dipole moment mu (Debye): 2.7283
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1883.6256
Zero-point vibrational energy (Hartree): 0.157166
Internal energy at 0 K (Hartree): -419.217259
Internal energy at 298.15 K (Hartree): -419.206879
Enthalpy at 298.15 K (Hartree): -419.205935
Free energy at 298.15 K (Hartree): -419.254073
Heat capacity at 298.15 K (cal/mol K): 35.354
Atomization energy at 0 K (kcal/mol): -1820.7776043641
Atomization energy at 298.15 K (kcal/mol): -1831.1503281341
Atomization enthalpy at 298.15 K (kcal/mol): -1841.819236152
Atomization free energy at 298.15 K (kcal/mol): -1694.007608675