Molecule SMILES: C#CC1CC11C2CC1C2
Rotational constants A, B, C (GHz): 3.47023, 1.25918, 1.10497
Dipole moment mu (Debye): 0.9763
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1154.4034
Zero-point vibrational energy (Hartree): 0.159116
Internal energy at 0 K (Hartree): -348.649764
Internal energy at 298.15 K (Hartree): -348.641912
Enthalpy at 298.15 K (Hartree): -348.640967
Free energy at 298.15 K (Hartree): -348.681982
Heat capacity at 298.15 K (cal/mol K): 31.694
Atomization energy at 0 K (kcal/mol): -1898.896199774
Atomization energy at 298.15 K (kcal/mol): -1910.8571488231
Atomization enthalpy at 298.15 K (kcal/mol): -1921.525429332
Atomization free energy at 298.15 K (kcal/mol): -1770.1144102311