Molecule SMILES: CC1C2CC1(O)C2C#C
Rotational constants A, B, C (GHz): 2.44772, 1.32889, 1.24159
Dipole moment mu (Debye): 1.3449
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1143.9469
Zero-point vibrational energy (Hartree): 0.157572
Internal energy at 0 K (Hartree): -385.80896
Internal energy at 298.15 K (Hartree): -385.800082
Enthalpy at 298.15 K (Hartree): -385.799138
Free energy at 298.15 K (Hartree): -385.841957
Heat capacity at 298.15 K (cal/mol K): 34.71
Atomization energy at 0 K (kcal/mol): -1862.1172697751
Atomization energy at 298.15 K (kcal/mol): -1873.433767081
Atomization enthalpy at 298.15 K (kcal/mol): -1884.102675099
Atomization free energy at 298.15 K (kcal/mol): -1733.568286071