Molecule SMILES: COC(C=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.12467, 1.29227, 0.85607
Dipole moment mu (Debye): 1.8544
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1356.7843
Zero-point vibrational energy (Hartree): 0.154237
Internal energy at 0 K (Hartree): -422.987446
Internal energy at 298.15 K (Hartree): -422.976569
Enthalpy at 298.15 K (Hartree): -422.975625
Free energy at 298.15 K (Hartree): -423.024247
Heat capacity at 298.15 K (cal/mol K): 37.558
Atomization energy at 0 K (kcal/mol): -1837.442988386
Atomization energy at 298.15 K (kcal/mol): -1847.504467692
Atomization enthalpy at 298.15 K (kcal/mol): -1858.17337571
Atomization free energy at 298.15 K (kcal/mol): -1711.025025246