Molecule SMILES: CC1CC(CO)(C1)C#N
Rotational constants A, B, C (GHz): 2.53709, 1.14382, 0.93831
Dipole moment mu (Debye): 3.3378
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1331.3228
Zero-point vibrational energy (Hartree): 0.170153
Internal energy at 0 K (Hartree): -403.156298
Internal energy at 298.15 K (Hartree): -403.146664
Enthalpy at 298.15 K (Hartree): -403.14572
Free energy at 298.15 K (Hartree): -403.191024
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -1931.1281995591
Atomization energy at 298.15 K (kcal/mol): -1942.8582252961
Atomization enthalpy at 298.15 K (kcal/mol): -1954.120129319
Atomization free energy at 298.15 K (kcal/mol): -1796.6705911111