Molecule SMILES: COC(C)(C=O)C#CC
Rotational constants A, B, C (GHz): 2.3492, 0.99952, 0.85383
Dipole moment mu (Debye): 1.7158
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1478.0471
Zero-point vibrational energy (Hartree): 0.15361
Internal energy at 0 K (Hartree): -422.996598
Internal energy at 298.15 K (Hartree): -422.985217
Enthalpy at 298.15 K (Hartree): -422.984273
Free energy at 298.15 K (Hartree): -423.035116
Heat capacity at 298.15 K (cal/mol K): 38.227
Atomization energy at 0 K (kcal/mol): -1843.1859507541
Atomization energy at 298.15 K (kcal/mol): -1852.931165524
Atomization enthalpy at 298.15 K (kcal/mol): -1863.600073542
Atomization free energy at 298.15 K (kcal/mol): -1717.8454205671