Molecule SMILES: CC1CC1(O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.04251, 1.16586, 0.97728
Dipole moment mu (Debye): 2.4723
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1240.4854
Zero-point vibrational energy (Hartree): 0.131923
Internal energy at 0 K (Hartree): -421.79217
Internal energy at 298.15 K (Hartree): -421.782414
Enthalpy at 298.15 K (Hartree): -421.78147
Free energy at 298.15 K (Hartree): -421.82688
Heat capacity at 298.15 K (cal/mol K): 35.488
Atomization energy at 0 K (kcal/mol): -1715.2481608161
Atomization energy at 298.15 K (kcal/mol): -1724.2359722231
Atomization enthalpy at 298.15 K (kcal/mol): -1733.7188882311
Atomization free energy at 298.15 K (kcal/mol): -1600.889038129