Molecule SMILES: O=COC(C=O)C#C
Rotational constants A, B, C (GHz): 3.28497, 1.47045, 1.06718
Dipole moment mu (Debye): 5.129
Isotropic polarizability alpha (Bohr^3): 59.26
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1022.3802
Zero-point vibrational energy (Hartree): 0.079459
Internal energy at 0 K (Hartree): -418.453958
Internal energy at 298.15 K (Hartree): -418.445713
Enthalpy at 298.15 K (Hartree): -418.444769
Free energy at 298.15 K (Hartree): -418.487352
Heat capacity at 298.15 K (cal/mol K): 27.707
Atomization energy at 0 K (kcal/mol): -1270.8745249211
Atomization energy at 298.15 K (kcal/mol): -1276.366483689
Atomization enthalpy at 298.15 K (kcal/mol): -1282.885047181
Atomization free energy at 298.15 K (kcal/mol): -1191.302618667