Molecule SMILES: CC1CCC11CC1C#C
Rotational constants A, B, C (GHz): 2.5269, 1.29074, 1.0703
Dipole moment mu (Debye): 0.8857
Isotropic polarizability alpha (Bohr^3): 89.6
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1237.6522
Zero-point vibrational energy (Hartree): 0.180916
Internal energy at 0 K (Hartree): -349.904497
Internal energy at 298.15 K (Hartree): -349.895157
Enthalpy at 298.15 K (Hartree): -349.894212
Free energy at 298.15 K (Hartree): -349.938521
Heat capacity at 298.15 K (cal/mol K): 35.986
Atomization energy at 0 K (kcal/mol): -2058.400829957
Atomization energy at 298.15 K (kcal/mol): -2071.2051511021
Atomization enthalpy at 298.15 K (kcal/mol): -2083.059423621
Atomization free energy at 298.15 K (kcal/mol): -1917.381359896