Molecule SMILES: CC1(OCOC1=O)C#C
Rotational constants A, B, C (GHz): 2.14047, 1.64674, 1.46758
Dipole moment mu (Debye): 2.7045
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 990.1976
Zero-point vibrational energy (Hartree): 0.110633
Internal energy at 0 K (Hartree): -457.762854
Internal energy at 298.15 K (Hartree): -457.754391
Enthalpy at 298.15 K (Hartree): -457.753447
Free energy at 298.15 K (Hartree): -457.795916
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1560.5188741231
Atomization energy at 298.15 K (kcal/mol): -1568.54032167
Atomization enthalpy at 298.15 K (kcal/mol): -1576.8372456681
Atomization free energy at 298.15 K (kcal/mol): -1458.240554704