Molecule SMILES: C#CCC1CC11CCC1
Rotational constants A, B, C (GHz): 5.01237, 0.79518, 0.75832
Dipole moment mu (Debye): 0.9238
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1559.9804
Zero-point vibrational energy (Hartree): 0.181277
Internal energy at 0 K (Hartree): -349.896877
Internal energy at 298.15 K (Hartree): -349.887554
Enthalpy at 298.15 K (Hartree): -349.886609
Free energy at 298.15 K (Hartree): -349.931598
Heat capacity at 298.15 K (cal/mol K): 35.248
Atomization energy at 0 K (kcal/mol): -2053.6192113771
Atomization energy at 298.15 K (kcal/mol): -2066.4342001751
Atomization enthalpy at 298.15 K (kcal/mol): -2078.288472694
Atomization free energy at 298.15 K (kcal/mol): -1913.0371150891