Molecule SMILES: C#CC1C2CCCCC12
Rotational constants A, B, C (GHz): 2.2858, 1.45111, 1.40614
Dipole moment mu (Debye): 0.781
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1101.2979
Zero-point vibrational energy (Hartree): 0.184592
Internal energy at 0 K (Hartree): -349.930347
Internal energy at 298.15 K (Hartree): -349.922097
Enthalpy at 298.15 K (Hartree): -349.921152
Free energy at 298.15 K (Hartree): -349.962843
Heat capacity at 298.15 K (cal/mol K): 33.209
Atomization energy at 0 K (kcal/mol): -2074.621937607
Atomization energy at 298.15 K (kcal/mol): -2088.1102435621
Atomization enthalpy at 298.15 K (kcal/mol): -2099.964516081
Atomization free energy at 298.15 K (kcal/mol): -1932.6436337941