Molecule SMILES: CC1OC1C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.11201, 1.40096, 1.19935
Dipole moment mu (Debye): 1.5185
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1167.5915
Zero-point vibrational energy (Hartree): 0.154704
Internal energy at 0 K (Hartree): -422.967892
Internal energy at 298.15 K (Hartree): -422.957671
Enthalpy at 298.15 K (Hartree): -422.956727
Free energy at 298.15 K (Hartree): -423.002782
Heat capacity at 298.15 K (cal/mol K): 37.837
Atomization energy at 0 K (kcal/mol): -1825.1726774001
Atomization energy at 298.15 K (kcal/mol): -1835.64580261
Atomization enthalpy at 298.15 K (kcal/mol): -1846.314710628
Atomization free energy at 298.15 K (kcal/mol): -1697.5555445611