Molecule SMILES: OC12CC(C1)(CC2)C#C
Rotational constants A, B, C (GHz): 3.7388, 1.20818, 1.07735
Dipole moment mu (Debye): 1.5405
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1155.8385
Zero-point vibrational energy (Hartree): 0.159289
Internal energy at 0 K (Hartree): -385.852609
Internal energy at 298.15 K (Hartree): -385.84444
Enthalpy at 298.15 K (Hartree): -385.843496
Free energy at 298.15 K (Hartree): -385.884701
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1889.507410116
Atomization energy at 298.15 K (kcal/mol): -1901.2688113031
Atomization enthalpy at 298.15 K (kcal/mol): -1911.937719321
Atomization free energy at 298.15 K (kcal/mol): -1760.390530767