Molecule SMILES: C#CC1CCC(=O)CC1
Rotational constants A, B, C (GHz): 4.00524, 0.98645, 0.85116
Dipole moment mu (Debye): 2.4144
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1344.3429
Zero-point vibrational energy (Hartree): 0.159478
Internal energy at 0 K (Hartree): -385.898497
Internal energy at 298.15 K (Hartree): -385.889921
Enthalpy at 298.15 K (Hartree): -385.888977
Free energy at 298.15 K (Hartree): -385.93181
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -1918.3025431081
Atomization energy at 298.15 K (kcal/mol): -1929.8085481321
Atomization enthalpy at 298.15 K (kcal/mol): -1940.47745615
Atomization free energy at 298.15 K (kcal/mol): -1789.951852248