Molecule SMILES: CC1C(O)CC1(C)C#C
Rotational constants A, B, C (GHz): 2.6126, 1.22881, 1.12085
Dipole moment mu (Debye): 1.4341
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1217.5458
Zero-point vibrational energy (Hartree): 0.179703
Internal energy at 0 K (Hartree): -387.050529
Internal energy at 298.15 K (Hartree): -387.040449
Enthalpy at 298.15 K (Hartree): -387.039505
Free energy at 298.15 K (Hartree): -387.084669
Heat capacity at 298.15 K (cal/mol K): 38.553
Atomization energy at 0 K (kcal/mol): -2013.361371482
Atomization energy at 298.15 K (kcal/mol): -2025.7007084581
Atomization enthalpy at 298.15 K (kcal/mol): -2037.555608486
Atomization free energy at 298.15 K (kcal/mol): -1872.158668793