Molecule SMILES: COCC(C)(C=O)C#C
Rotational constants A, B, C (GHz): 2.32767, 1.07637, 0.94573
Dipole moment mu (Debye): 3.2527
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1361.7442
Zero-point vibrational energy (Hartree): 0.154067
Internal energy at 0 K (Hartree): -422.985863
Internal energy at 298.15 K (Hartree): -422.974958
Enthalpy at 298.15 K (Hartree): -422.974014
Free energy at 298.15 K (Hartree): -423.022496
Heat capacity at 298.15 K (cal/mol K): 37.777
Atomization energy at 0 K (kcal/mol): -1836.4496416391
Atomization energy at 298.15 K (kcal/mol): -1846.4935506931
Atomization enthalpy at 298.15 K (kcal/mol): -1857.162458711
Atomization free energy at 298.15 K (kcal/mol): -1709.926256987