Molecule SMILES: OC1C(COC1=O)C#C
Rotational constants A, B, C (GHz): 3.14469, 1.27605, 0.94956
Dipole moment mu (Debye): 2.8534
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1162.2761
Zero-point vibrational energy (Hartree): 0.111742
Internal energy at 0 K (Hartree): -457.765585
Internal energy at 298.15 K (Hartree): -457.757311
Enthalpy at 298.15 K (Hartree): -457.756367
Free energy at 298.15 K (Hartree): -457.798646
Heat capacity at 298.15 K (cal/mol K): 30.602
Atomization energy at 0 K (kcal/mol): -1562.2326012021
Atomization energy at 298.15 K (kcal/mol): -1570.3726479501
Atomization enthalpy at 298.15 K (kcal/mol): -1578.6695719481
Atomization free energy at 298.15 K (kcal/mol): -1459.953654274