Molecule SMILES: CC#CC1OC(=O)C=C1
Rotational constants A, B, C (GHz): 4.2315, 0.85382, 0.78042
Dipole moment mu (Debye): 5.0225
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1463.4802
Zero-point vibrational energy (Hartree): 0.111648
Internal energy at 0 K (Hartree): -420.645816
Internal energy at 298.15 K (Hartree): -420.637237
Enthalpy at 298.15 K (Hartree): -420.636293
Free energy at 298.15 K (Hartree): -420.681167
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1623.7523285441
Atomization energy at 298.15 K (kcal/mol): -1631.7016125561
Atomization enthalpy at 298.15 K (kcal/mol): -1639.9985365541
Atomization free energy at 298.15 K (kcal/mol): -1523.166400898