Molecule SMILES: COC(CO)(CO)C#C
Rotational constants A, B, C (GHz): 1.88202, 1.46575, 1.10158
Dipole moment mu (Debye): 2.4902
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1202.4405
Zero-point vibrational energy (Hartree): 0.155722
Internal energy at 0 K (Hartree): -460.099735
Internal energy at 298.15 K (Hartree): -460.089182
Enthalpy at 298.15 K (Hartree): -460.088238
Free energy at 298.15 K (Hartree): -460.135306
Heat capacity at 298.15 K (cal/mol K): 38.082
Atomization energy at 0 K (kcal/mol): -1771.2294937241
Atomization energy at 298.15 K (kcal/mol): -1781.493658437
Atomization enthalpy at 298.15 K (kcal/mol): -1792.162566455
Atomization free energy at 298.15 K (kcal/mol): -1643.7836708421