Molecule SMILES: CC1CC2(CC1O2)C#C
Rotational constants A, B, C (GHz): 3.65366, 1.22847, 1.12374
Dipole moment mu (Debye): 1.7573
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1155.4324
Zero-point vibrational energy (Hartree): 0.158976
Internal energy at 0 K (Hartree): -385.841629
Internal energy at 298.15 K (Hartree): -385.833495
Enthalpy at 298.15 K (Hartree): -385.832551
Free energy at 298.15 K (Hartree): -385.873896
Heat capacity at 298.15 K (cal/mol K): 32.54
Atomization energy at 0 K (kcal/mol): -1882.6173612961
Atomization energy at 298.15 K (kcal/mol): -1894.4007252981
Atomization enthalpy at 298.15 K (kcal/mol): -1905.069633316
Atomization free energy at 298.15 K (kcal/mol): -1753.6102960221