Molecule SMILES: CC#CC1(CCO)CO1
Rotational constants A, B, C (GHz): 1.89199, 1.02303, 0.7205
Dipole moment mu (Debye): 1.8437
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1604.8115
Zero-point vibrational energy (Hartree): 0.155801
Internal energy at 0 K (Hartree): -422.973947
Internal energy at 298.15 K (Hartree): -422.963244
Enthalpy at 298.15 K (Hartree): -422.9623
Free energy at 298.15 K (Hartree): -423.01213
Heat capacity at 298.15 K (cal/mol K): 36.513
Atomization energy at 0 K (kcal/mol): -1828.9722443951
Atomization energy at 298.15 K (kcal/mol): -1839.1429102671
Atomization enthalpy at 298.15 K (kcal/mol): -1849.8118182851
Atomization free energy at 298.15 K (kcal/mol): -1703.4214986931