Molecule SMILES: OC1C(O)C(=O)C1C#C
Rotational constants A, B, C (GHz): 2.77186, 1.36507, 1.08134
Dipole moment mu (Debye): 1.8233
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1101.3776
Zero-point vibrational energy (Hartree): 0.109487
Internal energy at 0 K (Hartree): -457.71767
Internal energy at 298.15 K (Hartree): -457.70874
Enthalpy at 298.15 K (Hartree): -457.707796
Free energy at 298.15 K (Hartree): -457.751364
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1532.1655074671
Atomization energy at 298.15 K (kcal/mol): -1539.893908311
Atomization enthalpy at 298.15 K (kcal/mol): -1548.190832309
Atomization free energy at 298.15 K (kcal/mol): -1430.283773736