Molecule SMILES: CC(=O)CC(C)(C)C#N
Rotational constants A, B, C (GHz): 2.82301, 1.00539, 0.89392
Dipole moment mu (Debye): 3.2101
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1387.5549
Zero-point vibrational energy (Hartree): 0.167194
Internal energy at 0 K (Hartree): -403.196281
Internal energy at 298.15 K (Hartree): -403.185525
Enthalpy at 298.15 K (Hartree): -403.184581
Free energy at 298.15 K (Hartree): -403.232889
Heat capacity at 298.15 K (cal/mol K): 38.164
Atomization energy at 0 K (kcal/mol): -1956.2178919061
Atomization energy at 298.15 K (kcal/mol): -1967.243852545
Atomization enthalpy at 298.15 K (kcal/mol): -1978.505756568
Atomization free energy at 298.15 K (kcal/mol): -1822.941255396