Molecule SMILES: CCOC(C)C#CC
Rotational constants A, B, C (GHz): 3.79988, 0.88204, 0.74876
Dipole moment mu (Debye): 0.821
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1585.6839
Zero-point vibrational energy (Hartree): 0.173278
Internal energy at 0 K (Hartree): -348.978367
Internal energy at 298.15 K (Hartree): -348.967682
Enthalpy at 298.15 K (Hartree): -348.966737
Free energy at 298.15 K (Hartree): -349.016214
Heat capacity at 298.15 K (cal/mol K): 35.88
Atomization energy at 0 K (kcal/mol): -1871.927117972
Atomization energy at 298.15 K (kcal/mol): -1882.99763175
Atomization enthalpy at 298.15 K (kcal/mol): -1894.259535773
Atomization free energy at 298.15 K (kcal/mol): -1742.177709551