Molecule SMILES: CC12CC(C1)C(O2)C#C
Rotational constants A, B, C (GHz): 3.46004, 1.28179, 1.16648
Dipole moment mu (Debye): 1.6623
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1129.2657
Zero-point vibrational energy (Hartree): 0.158621
Internal energy at 0 K (Hartree): -385.841447
Internal energy at 298.15 K (Hartree): -385.833318
Enthalpy at 298.15 K (Hartree): -385.832374
Free energy at 298.15 K (Hartree): -385.873691
Heat capacity at 298.15 K (cal/mol K): 32.624
Atomization energy at 0 K (kcal/mol): -1882.5031546581
Atomization energy at 298.15 K (kcal/mol): -1894.2896562051
Atomization enthalpy at 298.15 K (kcal/mol): -1904.958564223
Atomization free energy at 298.15 K (kcal/mol): -1753.4816566771