Molecule SMILES: OC1C2CC(CC12)C#C
Rotational constants A, B, C (GHz): 3.6202, 1.07534, 1.06928
Dipole moment mu (Debye): 1.8403
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1211.5615
Zero-point vibrational energy (Hartree): 0.159702
Internal energy at 0 K (Hartree): -385.851155
Internal energy at 298.15 K (Hartree): -385.842726
Enthalpy at 298.15 K (Hartree): -385.841781
Free energy at 298.15 K (Hartree): -385.88396
Heat capacity at 298.15 K (cal/mol K): 33.055
Atomization energy at 0 K (kcal/mol): -1888.5950120301
Atomization energy at 298.15 K (kcal/mol): -1900.1932608771
Atomization enthalpy at 298.15 K (kcal/mol): -1910.861541386
Atomization free energy at 298.15 K (kcal/mol): -1759.9255465981