Molecule SMILES: CC1CC11CCC1C#C
Rotational constants A, B, C (GHz): 2.23947, 1.36304, 1.07781
Dipole moment mu (Debye): 0.6212
Isotropic polarizability alpha (Bohr^3): 89.19
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1244.4086
Zero-point vibrational energy (Hartree): 0.181016
Internal energy at 0 K (Hartree): -349.902678
Internal energy at 298.15 K (Hartree): -349.893318
Enthalpy at 298.15 K (Hartree): -349.892374
Free energy at 298.15 K (Hartree): -349.936667
Heat capacity at 298.15 K (cal/mol K): 35.945
Atomization energy at 0 K (kcal/mol): -2057.259391086
Atomization energy at 298.15 K (kcal/mol): -2070.0511620511
Atomization enthalpy at 298.15 K (kcal/mol): -2081.906062079
Atomization free energy at 298.15 K (kcal/mol): -1916.2179582101