Molecule SMILES: CC1OCC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.25354, 1.63711, 1.09573
Dipole moment mu (Debye): 1.8039
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1109.7817
Zero-point vibrational energy (Hartree): 0.133811
Internal energy at 0 K (Hartree): -421.812555
Internal energy at 298.15 K (Hartree): -421.803789
Enthalpy at 298.15 K (Hartree): -421.802845
Free energy at 298.15 K (Hartree): -421.846099
Heat capacity at 298.15 K (cal/mol K): 32.633
Atomization energy at 0 K (kcal/mol): -1728.039931781
Atomization energy at 298.15 K (kcal/mol): -1737.6489770981
Atomization enthalpy at 298.15 K (kcal/mol): -1747.131893106
Atomization free energy at 298.15 K (kcal/mol): -1612.9491336001