Molecule SMILES: CC12CC(O1)C(C2)C#C
Rotational constants A, B, C (GHz): 3.80757, 1.18457, 1.12182
Dipole moment mu (Debye): 1.289
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1158.6286
Zero-point vibrational energy (Hartree): 0.158847
Internal energy at 0 K (Hartree): -385.84701
Internal energy at 298.15 K (Hartree): -385.838813
Enthalpy at 298.15 K (Hartree): -385.837869
Free energy at 298.15 K (Hartree): -385.879382
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -1885.9939872251
Atomization energy at 298.15 K (kcal/mol): -1897.7378181601
Atomization enthalpy at 298.15 K (kcal/mol): -1908.406726178
Atomization free energy at 298.15 K (kcal/mol): -1757.0528103961