Molecule SMILES: CC1=C(CC(=O)C1)C#C
Rotational constants A, B, C (GHz): 2.84479, 1.22828, 0.87166
Dipole moment mu (Debye): 2.5613
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1282.8229
Zero-point vibrational energy (Hartree): 0.133546
Internal energy at 0 K (Hartree): -384.706526
Internal energy at 298.15 K (Hartree): -384.697606
Enthalpy at 298.15 K (Hartree): -384.696662
Free energy at 298.15 K (Hartree): -384.740327
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1798.181632783
Atomization energy at 298.15 K (kcal/mol): -1807.6946692231
Atomization enthalpy at 298.15 K (kcal/mol): -1817.177585231
Atomization free energy at 298.15 K (kcal/mol): -1683.508128087