Molecule SMILES: CC#CC(C)(C)C=O
Rotational constants A, B, C (GHz): 3.16122, 1.15743, 1.05321
Dipole moment mu (Debye): 2.7734
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1231.1766
Zero-point vibrational energy (Hartree): 0.149431
Internal energy at 0 K (Hartree): -347.799571
Internal energy at 298.15 K (Hartree): -347.789333
Enthalpy at 298.15 K (Hartree): -347.788389
Free energy at 298.15 K (Hartree): -347.83629
Heat capacity at 298.15 K (cal/mol K): 34.754
Atomization energy at 0 K (kcal/mol): -1760.0736387221
Atomization energy at 298.15 K (kcal/mol): -1769.6475435351
Atomization enthalpy at 298.15 K (kcal/mol): -1779.724083057
Atomization free energy at 298.15 K (kcal/mol): -1642.9873619211