Molecule SMILES: CC(=O)C1(C)CC1C#C
Rotational constants A, B, C (GHz): 2.14311, 1.43573, 1.09385
Dipole moment mu (Debye): 2.6314
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1194.6815
Zero-point vibrational energy (Hartree): 0.155661
Internal energy at 0 K (Hartree): -385.870318
Internal energy at 298.15 K (Hartree): -385.860425
Enthalpy at 298.15 K (Hartree): -385.859481
Free energy at 298.15 K (Hartree): -385.904882
Heat capacity at 298.15 K (cal/mol K): 36.799
Atomization energy at 0 K (kcal/mol): -1900.619966997
Atomization energy at 298.15 K (kcal/mol): -1911.299542668
Atomization enthalpy at 298.15 K (kcal/mol): -1921.968450686
Atomization free energy at 298.15 K (kcal/mol): -1773.054289896