Molecule SMILES: OC1CC(C#C)C2CC12
Rotational constants A, B, C (GHz): 3.2394, 1.1872, 1.01024
Dipole moment mu (Debye): 1.3348
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1209.5297
Zero-point vibrational energy (Hartree): 0.159463
Internal energy at 0 K (Hartree): -385.851602
Internal energy at 298.15 K (Hartree): -385.843149
Enthalpy at 298.15 K (Hartree): -385.842205
Free energy at 298.15 K (Hartree): -385.884497
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -1888.8755085531
Atomization energy at 298.15 K (kcal/mol): -1900.4586971841
Atomization enthalpy at 298.15 K (kcal/mol): -1911.127605202
Atomization free energy at 298.15 K (kcal/mol): -1760.2625189311