Molecule SMILES: CC1C(O)C1(C)CC#C
Rotational constants A, B, C (GHz): 2.8912, 1.02551, 0.94866
Dipole moment mu (Debye): 1.7946
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1360.6686
Zero-point vibrational energy (Hartree): 0.178948
Internal energy at 0 K (Hartree): -387.043905
Internal energy at 298.15 K (Hartree): -387.033267
Enthalpy at 298.15 K (Hartree): -387.032322
Free energy at 298.15 K (Hartree): -387.079162
Heat capacity at 298.15 K (cal/mol K): 39.376
Atomization energy at 0 K (kcal/mol): -2009.204751866
Atomization energy at 298.15 K (kcal/mol): -2021.1939388201
Atomization enthalpy at 298.15 K (kcal/mol): -2033.048211339
Atomization free energy at 298.15 K (kcal/mol): -1868.70297673