Molecule SMILES: C#CC1CC11OC2CC12
Rotational constants A, B, C (GHz): 3.45996, 1.24055, 1.11752
Dipole moment mu (Debye): 2.2636
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1131.8582
Zero-point vibrational energy (Hartree): 0.134109
Internal energy at 0 K (Hartree): -384.589086
Internal energy at 298.15 K (Hartree): -384.581145
Enthalpy at 298.15 K (Hartree): -384.580201
Free energy at 298.15 K (Hartree): -384.621499
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1724.4869758231
Atomization energy at 298.15 K (kcal/mol): -1734.6143435741
Atomization enthalpy at 298.15 K (kcal/mol): -1744.097259582
Atomization free energy at 298.15 K (kcal/mol): -1608.942488635