Molecule SMILES: CC1(CC(=O)C1O)C#N
Rotational constants A, B, C (GHz): 2.71593, 1.25115, 1.12708
Dipole moment mu (Debye): 2.7534
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1120.5524
Zero-point vibrational energy (Hartree): 0.121828
Internal energy at 0 K (Hartree): -437.903058
Internal energy at 298.15 K (Hartree): -437.893883
Enthalpy at 298.15 K (Hartree): -437.892939
Free energy at 298.15 K (Hartree): -437.936932
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1636.2272074641
Atomization energy at 298.15 K (kcal/mol): -1644.6904213471
Atomization enthalpy at 298.15 K (kcal/mol): -1653.5803413501
Atomization free energy at 298.15 K (kcal/mol): -1527.72086122