Molecule SMILES: CC1CC(=O)CC1C#C
Rotational constants A, B, C (GHz): 2.26139, 1.40755, 1.07806
Dipole moment mu (Debye): 2.7289
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1188.1259
Zero-point vibrational energy (Hartree): 0.157795
Internal energy at 0 K (Hartree): -385.897206
Internal energy at 298.15 K (Hartree): -385.88822
Enthalpy at 298.15 K (Hartree): -385.887276
Free energy at 298.15 K (Hartree): -385.930938
Heat capacity at 298.15 K (cal/mol K): 34.213
Atomization energy at 0 K (kcal/mol): -1917.492428989
Atomization energy at 298.15 K (kcal/mol): -1928.741155323
Atomization enthalpy at 298.15 K (kcal/mol): -1939.410063341
Atomization free energy at 298.15 K (kcal/mol): -1789.4046644001