Molecule SMILES: CC(NCC#N)C(C)=O
Rotational constants A, B, C (GHz): 3.48248, 0.76265, 0.68704
Dipole moment mu (Debye): 5.9411
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1647.8499
Zero-point vibrational energy (Hartree): 0.156599
Internal energy at 0 K (Hartree): -419.228073
Internal energy at 298.15 K (Hartree): -419.217549
Enthalpy at 298.15 K (Hartree): -419.216605
Free energy at 298.15 K (Hartree): -419.264687
Heat capacity at 298.15 K (cal/mol K): 36.392
Atomization energy at 0 K (kcal/mol): -1827.56348669
Atomization energy at 298.15 K (kcal/mol): -1837.8458491641
Atomization enthalpy at 298.15 K (kcal/mol): -1848.514757182
Atomization free energy at 298.15 K (kcal/mol): -1700.667989201