Molecule SMILES: CC(=O)OC(C=O)C#C
Rotational constants A, B, C (GHz): 2.53309, 1.16849, 0.94952
Dipole moment mu (Debye): 2.3882
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1258.7221
Zero-point vibrational energy (Hartree): 0.107422
Internal energy at 0 K (Hartree): -457.764269
Internal energy at 298.15 K (Hartree): -457.754438
Enthalpy at 298.15 K (Hartree): -457.753494
Free energy at 298.15 K (Hartree): -457.800263
Heat capacity at 298.15 K (cal/mol K): 33.279
Atomization energy at 0 K (kcal/mol): -1561.4067993581
Atomization energy at 298.15 K (kcal/mol): -1568.569814593
Atomization enthalpy at 298.15 K (kcal/mol): -1576.866738591
Atomization free energy at 298.15 K (kcal/mol): -1460.968336327