Molecule SMILES: CC1C2CC1C(O2)C#C
Rotational constants A, B, C (GHz): 4.25313, 1.13037, 1.08553
Dipole moment mu (Debye): 1.9063
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1185.2165
Zero-point vibrational energy (Hartree): 0.159129
Internal energy at 0 K (Hartree): -385.83086
Internal energy at 298.15 K (Hartree): -385.822758
Enthalpy at 298.15 K (Hartree): -385.821814
Free energy at 298.15 K (Hartree): -385.863171
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1875.859716875
Atomization energy at 298.15 K (kcal/mol): -1887.6631611651
Atomization enthalpy at 298.15 K (kcal/mol): -1898.332069183
Atomization free energy at 298.15 K (kcal/mol): -1746.8802619971