Molecule SMILES: C#CC1CC11CC=CC1
Rotational constants A, B, C (GHz): 3.17305, 1.21859, 1.03933
Dipole moment mu (Debye): 0.7988
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1203.5927
Zero-point vibrational energy (Hartree): 0.159044
Internal energy at 0 K (Hartree): -348.722142
Internal energy at 298.15 K (Hartree): -348.713816
Enthalpy at 298.15 K (Hartree): -348.712871
Free energy at 298.15 K (Hartree): -348.75536
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1944.3140461761
Atomization energy at 298.15 K (kcal/mol): -1955.9775559591
Atomization enthalpy at 298.15 K (kcal/mol): -1966.645836468
Atomization free energy at 298.15 K (kcal/mol): -1816.1597656331