Molecule SMILES: CC(O)(C#N)C1(C)CC1
Rotational constants A, B, C (GHz): 2.18005, 1.42512, 1.29054
Dipole moment mu (Debye): 3.0745
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2902
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1132.0442
Zero-point vibrational energy (Hartree): 0.168391
Internal energy at 0 K (Hartree): -403.15289
Internal energy at 298.15 K (Hartree): -403.142934
Enthalpy at 298.15 K (Hartree): -403.14199
Free energy at 298.15 K (Hartree): -403.187087
Heat capacity at 298.15 K (cal/mol K): 37.685
Atomization energy at 0 K (kcal/mol): -1928.989648887
Atomization energy at 298.15 K (kcal/mol): -1940.517616726
Atomization enthalpy at 298.15 K (kcal/mol): -1951.779520749
Atomization free energy at 298.15 K (kcal/mol): -1794.200088178