Molecule SMILES: CC(C)C(CO)CC#N
Rotational constants A, B, C (GHz): 1.57284, 1.26908, 0.8595
Dipole moment mu (Debye): 5.211
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1458.3586
Zero-point vibrational energy (Hartree): 0.192292
Internal energy at 0 K (Hartree): -404.368278
Internal energy at 298.15 K (Hartree): -404.357323
Enthalpy at 298.15 K (Hartree): -404.356379
Free energy at 298.15 K (Hartree): -404.404646
Heat capacity at 298.15 K (cal/mol K): 39.285
Atomization energy at 0 K (kcal/mol): -2063.804937465
Atomization energy at 298.15 K (kcal/mol): -2076.4831293011
Atomization enthalpy at 298.15 K (kcal/mol): -2088.931025334
Atomization free energy at 298.15 K (kcal/mol): -1917.0067370231