Molecule SMILES: CC1C2CC(C#C)C1O2
Rotational constants A, B, C (GHz): 2.6826, 1.51753, 1.25205
Dipole moment mu (Debye): 1.3638
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1068.6126
Zero-point vibrational energy (Hartree): 0.159729
Internal energy at 0 K (Hartree): -385.837151
Internal energy at 298.15 K (Hartree): -385.829133
Enthalpy at 298.15 K (Hartree): -385.828189
Free energy at 298.15 K (Hartree): -385.86933
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1879.8073759941
Atomization energy at 298.15 K (kcal/mol): -1891.6635310401
Atomization enthalpy at 298.15 K (kcal/mol): -1902.332439058
Atomization free energy at 298.15 K (kcal/mol): -1750.7450899281