Molecule SMILES: CC(C)(C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.8954, 1.66808, 1.38222
Dipole moment mu (Debye): 2.7488
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 989.1757
Zero-point vibrational energy (Hartree): 0.149584
Internal energy at 0 K (Hartree): -347.794788
Internal energy at 298.15 K (Hartree): -347.785173
Enthalpy at 298.15 K (Hartree): -347.784229
Free energy at 298.15 K (Hartree): -347.828725
Heat capacity at 298.15 K (cal/mol K): 34.984
Atomization energy at 0 K (kcal/mol): -1757.072263175
Atomization energy at 298.15 K (kcal/mol): -1767.0371060951
Atomization enthalpy at 298.15 K (kcal/mol): -1777.113645617
Atomization free energy at 298.15 K (kcal/mol): -1638.2402563361