Molecule SMILES: CC1CC=CC(O1)C#C
Rotational constants A, B, C (GHz): 2.42922, 1.43477, 1.05508
Dipole moment mu (Debye): 1.2432
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1195.4945
Zero-point vibrational energy (Hartree): 0.15847
Internal energy at 0 K (Hartree): -385.864063
Internal energy at 298.15 K (Hartree): -385.855317
Enthalpy at 298.15 K (Hartree): -385.854373
Free energy at 298.15 K (Hartree): -385.897308
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -1896.6948982021
Atomization energy at 298.15 K (kcal/mol): -1908.0942266961
Atomization enthalpy at 298.15 K (kcal/mol): -1918.763134714
Atomization free energy at 298.15 K (kcal/mol): -1768.3015367301