Molecule SMILES: OC1C(O)C1(O)C#C
Rotational constants A, B, C (GHz): 3.51782, 1.53768, 1.45051
Dipole moment mu (Debye): 3.1248
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 903.3156
Zero-point vibrational energy (Hartree): 0.103789
Internal energy at 0 K (Hartree): -419.599325
Internal energy at 298.15 K (Hartree): -419.591011
Enthalpy at 298.15 K (Hartree): -419.590067
Free energy at 298.15 K (Hartree): -419.63149
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -1361.7510058101
Atomization energy at 298.15 K (kcal/mol): -1368.976771945
Atomization enthalpy at 298.15 K (kcal/mol): -1376.681327447
Atomization free energy at 298.15 K (kcal/mol): -1268.036929223