Molecule SMILES: CC1CC2(OCC12)C#C
Rotational constants A, B, C (GHz): 3.2485, 1.28504, 1.09041
Dipole moment mu (Debye): 2.0122
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1169.0519
Zero-point vibrational energy (Hartree): 0.157975
Internal energy at 0 K (Hartree): -385.823706
Internal energy at 298.15 K (Hartree): -385.815078
Enthalpy at 298.15 K (Hartree): -385.814134
Free energy at 298.15 K (Hartree): -385.857052
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -1871.3705174891
Atomization energy at 298.15 K (kcal/mol): -1882.8438920451
Atomization enthalpy at 298.15 K (kcal/mol): -1893.512800063
Atomization free energy at 298.15 K (kcal/mol): -1743.0405344261