Molecule SMILES: CC1(C)CC1(C=O)C#C
Rotational constants A, B, C (GHz): 1.96264, 1.68222, 1.07238
Dipole moment mu (Debye): 2.3233
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1176.5081
Zero-point vibrational energy (Hartree): 0.155223
Internal energy at 0 K (Hartree): -385.866161
Internal energy at 298.15 K (Hartree): -385.856252
Enthalpy at 298.15 K (Hartree): -385.855308
Free energy at 298.15 K (Hartree): -385.900184
Heat capacity at 298.15 K (cal/mol K): 37.116
Atomization energy at 0 K (kcal/mol): -1898.011412084
Atomization energy at 298.15 K (kcal/mol): -1908.6809476111
Atomization enthalpy at 298.15 K (kcal/mol): -1919.349855629
Atomization free energy at 298.15 K (kcal/mol): -1770.1062526141