Molecule SMILES: CC1(CC1O)C#C
Rotational constants A, B, C (GHz): 4.66897, 1.9302, 1.72235
Dipole moment mu (Debye): 1.7059
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 774.6689
Zero-point vibrational energy (Hartree): 0.122406
Internal energy at 0 K (Hartree): -308.46776
Internal energy at 298.15 K (Hartree): -308.459917
Enthalpy at 298.15 K (Hartree): -308.458973
Free energy at 298.15 K (Hartree): -308.49906
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1456.049920785
Atomization energy at 298.15 K (kcal/mol): -1464.4604239121
Atomization enthalpy at 298.15 K (kcal/mol): -1472.758602928
Atomization free energy at 298.15 K (kcal/mol): -1358.06125289