Molecule SMILES: CC(O)C(C)(C)CC#N
Rotational constants A, B, C (GHz): 2.86991, 1.01511, 0.91655
Dipole moment mu (Debye): 4.3513
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1376.0376
Zero-point vibrational energy (Hartree): 0.191313
Internal energy at 0 K (Hartree): -404.375911
Internal energy at 298.15 K (Hartree): -404.365032
Enthalpy at 298.15 K (Hartree): -404.364088
Free energy at 298.15 K (Hartree): -404.411258
Heat capacity at 298.15 K (cal/mol K): 40.405
Atomization energy at 0 K (kcal/mol): -2068.594713662
Atomization energy at 298.15 K (kcal/mol): -2081.320596182
Atomization enthalpy at 298.15 K (kcal/mol): -2093.768492215
Atomization free energy at 298.15 K (kcal/mol): -1921.155826531