Molecule SMILES: CC1OC(CO)C1C#C
Rotational constants A, B, C (GHz): 2.1097, 1.37857, 1.01903
Dipole moment mu (Debye): 2.3968
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1233.4654
Zero-point vibrational energy (Hartree): 0.157162
Internal energy at 0 K (Hartree): -422.973498
Internal energy at 298.15 K (Hartree): -422.963896
Enthalpy at 298.15 K (Hartree): -422.962952
Free energy at 298.15 K (Hartree): -423.008393
Heat capacity at 298.15 K (cal/mol K): 35.277
Atomization energy at 0 K (kcal/mol): -1828.6904928541
Atomization energy at 298.15 K (kcal/mol): -1839.552046135
Atomization enthalpy at 298.15 K (kcal/mol): -1850.220954153
Atomization free energy at 298.15 K (kcal/mol): -1701.07649756