Molecule SMILES: CC(C)C(=O)CC#N
Rotational constants A, B, C (GHz): 4.59416, 1.08278, 0.99556
Dipole moment mu (Debye): 5.7182
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1204.9469
Zero-point vibrational energy (Hartree): 0.139508
Internal energy at 0 K (Hartree): -363.901917
Internal energy at 298.15 K (Hartree): -363.892565
Enthalpy at 298.15 K (Hartree): -363.89162
Free energy at 298.15 K (Hartree): -363.936884
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1675.6925034921
Atomization energy at 298.15 K (kcal/mol): -1684.933201026
Atomization enthalpy at 298.15 K (kcal/mol): -1694.416117034
Atomization free energy at 298.15 K (kcal/mol): -1563.8842048901