Molecule SMILES: CC(O)(CC#N)C1CC1
Rotational constants A, B, C (GHz): 3.51816, 0.96276, 0.92274
Dipole moment mu (Debye): 5.1252
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1345.5692
Zero-point vibrational energy (Hartree): 0.168797
Internal energy at 0 K (Hartree): -403.151606
Internal energy at 298.15 K (Hartree): -403.1416
Enthalpy at 298.15 K (Hartree): -403.140656
Free energy at 298.15 K (Hartree): -403.187006
Heat capacity at 298.15 K (cal/mol K): 36.832
Atomization energy at 0 K (kcal/mol): -1928.1839273311
Atomization energy at 298.15 K (kcal/mol): -1939.68051972
Atomization enthalpy at 298.15 K (kcal/mol): -1950.942423743
Atomization free energy at 298.15 K (kcal/mol): -1794.149259949