Molecule SMILES: COC(C=O)C#C
Rotational constants A, B, C (GHz): 3.19928, 2.30547, 1.42303
Dipole moment mu (Debye): 1.4184
Isotropic polarizability alpha (Bohr^3): 57.62
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 821.0943
Zero-point vibrational energy (Hartree): 0.09767
Internal energy at 0 K (Hartree): -344.402806
Internal energy at 298.15 K (Hartree): -344.394688
Enthalpy at 298.15 K (Hartree): -344.393744
Free energy at 298.15 K (Hartree): -344.435829
Heat capacity at 298.15 K (cal/mol K): 27.053
Atomization energy at 0 K (kcal/mol): -1278.95746835
Atomization energy at 298.15 K (kcal/mol): -1285.417673505
Atomization enthalpy at 298.15 K (kcal/mol): -1292.529860511
Atomization free energy at 298.15 K (kcal/mol): -1195.164936562