Molecule SMILES: OC(C=O)C1OC1C#C
Rotational constants A, B, C (GHz): 3.42182, 1.09586, 0.93014
Dipole moment mu (Debye): 2.8682
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1222.8968
Zero-point vibrational energy (Hartree): 0.108494
Internal energy at 0 K (Hartree): -457.697873
Internal energy at 298.15 K (Hartree): -457.688847
Enthalpy at 298.15 K (Hartree): -457.687903
Free energy at 298.15 K (Hartree): -457.732327
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1519.7427117941
Atomization energy at 298.15 K (kcal/mol): -1527.410871774
Atomization enthalpy at 298.15 K (kcal/mol): -1535.707795772
Atomization free energy at 298.15 K (kcal/mol): -1418.337884903