Molecule SMILES: CC1(CC(=O)C1)C#C
Rotational constants A, B, C (GHz): 4.06665, 1.39993, 1.26709
Dipole moment mu (Debye): 2.328
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 989.8183
Zero-point vibrational energy (Hartree): 0.127444
Internal energy at 0 K (Hartree): -346.582379
Internal energy at 298.15 K (Hartree): -346.574203
Enthalpy at 298.15 K (Hartree): -346.573259
Free energy at 298.15 K (Hartree): -346.614943
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1624.126323908
Atomization energy at 298.15 K (kcal/mol): -1633.2170467911
Atomization enthalpy at 298.15 K (kcal/mol): -1642.107594303
Atomization free energy at 298.15 K (kcal/mol): -1517.803708984