Molecule SMILES: CC(C)(C=O)NCC#N
Rotational constants A, B, C (GHz): 3.28373, 0.80486, 0.76119
Dipole moment mu (Debye): 3.4725
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1529.9646
Zero-point vibrational energy (Hartree): 0.156078
Internal energy at 0 K (Hartree): -419.216892
Internal energy at 298.15 K (Hartree): -419.20633
Enthalpy at 298.15 K (Hartree): -419.205386
Free energy at 298.15 K (Hartree): -419.25359
Heat capacity at 298.15 K (cal/mol K): 36.806
Atomization energy at 0 K (kcal/mol): -1820.547308561
Atomization energy at 298.15 K (kcal/mol): -1830.805825693
Atomization enthalpy at 298.15 K (kcal/mol): -1841.474733711
Atomization free energy at 298.15 K (kcal/mol): -1693.704521828