Molecule SMILES: CC(CCNC=O)C#N
Rotational constants A, B, C (GHz): 3.8158, 0.65428, 0.60442
Dipole moment mu (Debye): 3.5414
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1803.8607
Zero-point vibrational energy (Hartree): 0.15851
Internal energy at 0 K (Hartree): -419.253918
Internal energy at 298.15 K (Hartree): -419.243624
Enthalpy at 298.15 K (Hartree): -419.24268
Free energy at 298.15 K (Hartree): -419.291232
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -1843.781456795
Atomization energy at 298.15 K (kcal/mol): -1854.2081463391
Atomization enthalpy at 298.15 K (kcal/mol): -1864.8770543571
Atomization free energy at 298.15 K (kcal/mol): -1717.325215606