Molecule SMILES: CC1OC(=O)CC1C#C
Rotational constants A, B, C (GHz): 3.18886, 1.21201, 0.97278
Dipole moment mu (Debye): 3.918
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1196.1349
Zero-point vibrational energy (Hartree): 0.135008
Internal energy at 0 K (Hartree): -421.84628
Internal energy at 298.15 K (Hartree): -421.837712
Enthalpy at 298.15 K (Hartree): -421.836768
Free energy at 298.15 K (Hartree): -421.879565
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1749.202672806
Atomization energy at 298.15 K (kcal/mol): -1758.935964905
Atomization enthalpy at 298.15 K (kcal/mol): -1768.418880913
Atomization free energy at 298.15 K (kcal/mol): -1633.949349794