Molecule SMILES: CCC(CC=O)C#N
Rotational constants A, B, C (GHz): 3.26256, 1.16457, 0.91492
Dipole moment mu (Debye): 3.5703
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1249.321
Zero-point vibrational energy (Hartree): 0.13996
Internal energy at 0 K (Hartree): -363.892611
Internal energy at 298.15 K (Hartree): -363.883346
Enthalpy at 298.15 K (Hartree): -363.882402
Free energy at 298.15 K (Hartree): -363.927574
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1669.852904738
Atomization energy at 298.15 K (kcal/mol): -1679.1481955551
Atomization enthalpy at 298.15 K (kcal/mol): -1688.631739072
Atomization free energy at 298.15 K (kcal/mol): -1558.0420961001