Molecule SMILES: CC1(CC1)C(CO)C#N
Rotational constants A, B, C (GHz): 2.21467, 1.21788, 0.99655
Dipole moment mu (Debye): 3.2886
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1291.4049
Zero-point vibrational energy (Hartree): 0.169738
Internal energy at 0 K (Hartree): -403.149999
Internal energy at 298.15 K (Hartree): -403.14011
Enthalpy at 298.15 K (Hartree): -403.139166
Free energy at 298.15 K (Hartree): -403.184878
Heat capacity at 298.15 K (cal/mol K): 36.311
Atomization energy at 0 K (kcal/mol): -1927.175520368
Atomization energy at 298.15 K (kcal/mol): -1938.7455313101
Atomization enthalpy at 298.15 K (kcal/mol): -1950.007435333
Atomization free energy at 298.15 K (kcal/mol): -1792.8139207971