Molecule SMILES: CC(=O)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.71625, 1.74103, 1.41918
Dipole moment mu (Debye): 2.8755
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 982.0518
Zero-point vibrational energy (Hartree): 0.149076
Internal energy at 0 K (Hartree): -347.79319
Internal energy at 298.15 K (Hartree): -347.783411
Enthalpy at 298.15 K (Hartree): -347.782467
Free energy at 298.15 K (Hartree): -347.827556
Heat capacity at 298.15 K (cal/mol K): 35.417
Atomization energy at 0 K (kcal/mol): -1756.069503793
Atomization energy at 298.15 K (kcal/mol): -1765.931435237
Atomization enthalpy at 298.15 K (kcal/mol): -1776.007974759
Atomization free energy at 298.15 K (kcal/mol): -1637.506698315