Molecule SMILES: CCC(C)(C=O)C#N
Rotational constants A, B, C (GHz): 2.47738, 1.70451, 1.40156
Dipole moment mu (Debye): 5.2795
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 988.6596
Zero-point vibrational energy (Hartree): 0.139318
Internal energy at 0 K (Hartree): -363.890808
Internal energy at 298.15 K (Hartree): -363.881467
Enthalpy at 298.15 K (Hartree): -363.880523
Free energy at 298.15 K (Hartree): -363.924904
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1668.721506011
Atomization energy at 298.15 K (kcal/mol): -1677.9691061441
Atomization enthalpy at 298.15 K (kcal/mol): -1687.452649661
Atomization free energy at 298.15 K (kcal/mol): -1556.3666470701