Molecule SMILES: CC1(CC(=O)C#N)CO1
Rotational constants A, B, C (GHz): 2.5663, 1.27356, 0.98792
Dipole moment mu (Debye): 4.8584
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1197.6573
Zero-point vibrational energy (Hartree): 0.121507
Internal energy at 0 K (Hartree): -437.88358
Internal energy at 298.15 K (Hartree): -437.874325
Enthalpy at 298.15 K (Hartree): -437.873381
Free energy at 298.15 K (Hartree): -437.918917
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -1624.0045871621
Atomization energy at 298.15 K (kcal/mol): -1632.417600325
Atomization enthalpy at 298.15 K (kcal/mol): -1641.307520328
Atomization free energy at 298.15 K (kcal/mol): -1516.4162865851