Molecule SMILES: COC(C=O)(C=O)C#C
Rotational constants A, B, C (GHz): 1.81645, 1.47177, 1.31405
Dipole moment mu (Debye): 1.8295
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1097.9547
Zero-point vibrational energy (Hartree): 0.10622
Internal energy at 0 K (Hartree): -457.711053
Internal energy at 298.15 K (Hartree): -457.700891
Enthalpy at 298.15 K (Hartree): -457.699947
Free energy at 298.15 K (Hartree): -457.7469
Heat capacity at 298.15 K (cal/mol K): 34.36
Atomization energy at 0 K (kcal/mol): -1528.0132804141
Atomization energy at 298.15 K (kcal/mol): -1534.96859017
Atomization enthalpy at 298.15 K (kcal/mol): -1543.265514168
Atomization free energy at 298.15 K (kcal/mol): -1427.48257356