Molecule SMILES: CC1(COC1)C(O)C#C
Rotational constants A, B, C (GHz): 2.50089, 1.24549, 1.12829
Dipole moment mu (Debye): 2.6428
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1182.9335
Zero-point vibrational energy (Hartree): 0.156434
Internal energy at 0 K (Hartree): -422.962605
Internal energy at 298.15 K (Hartree): -422.952838
Enthalpy at 298.15 K (Hartree): -422.951894
Free energy at 298.15 K (Hartree): -422.997161
Heat capacity at 298.15 K (cal/mol K): 35.884
Atomization energy at 0 K (kcal/mol): -1821.8550373171
Atomization energy at 298.15 K (kcal/mol): -1832.613051613
Atomization enthalpy at 298.15 K (kcal/mol): -1843.281959631
Atomization free energy at 298.15 K (kcal/mol): -1694.028316472