Molecule SMILES: CC#CC(C)(C)C(=O)C
Rotational constants A, B, C (GHz): 2.52676, 0.99708, 0.86735
Dipole moment mu (Debye): 2.4008
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1490.9418
Zero-point vibrational energy (Hartree): 0.177317
Internal energy at 0 K (Hartree): -387.093269
Internal energy at 298.15 K (Hartree): -387.081539
Enthalpy at 298.15 K (Hartree): -387.080595
Free energy at 298.15 K (Hartree): -387.132517
Heat capacity at 298.15 K (cal/mol K): 40.498
Atomization energy at 0 K (kcal/mol): -2040.1811061421
Atomization energy at 298.15 K (kcal/mol): -2051.4850532681
Atomization enthalpy at 298.15 K (kcal/mol): -2063.339953296
Atomization free energy at 298.15 K (kcal/mol): -1902.1837194251