Molecule SMILES: CC#CC1(CN1)C(C)=O
Rotational constants A, B, C (GHz): 2.59164, 1.09116, 0.82458
Dipole moment mu (Debye): 4.3435
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1418.4939
Zero-point vibrational energy (Hartree): 0.144502
Internal energy at 0 K (Hartree): -401.91801
Internal energy at 298.15 K (Hartree): -401.907751
Enthalpy at 298.15 K (Hartree): -401.906807
Free energy at 298.15 K (Hartree): -401.955226
Heat capacity at 298.15 K (cal/mol K): 35.439
Atomization energy at 0 K (kcal/mol): -1781.942954881
Atomization energy at 298.15 K (kcal/mol): -1791.5036820051
Atomization enthalpy at 298.15 K (kcal/mol): -1801.579594018
Atomization free energy at 298.15 K (kcal/mol): -1662.418805615