Molecule SMILES: CC#CC1C2CCC12
Rotational constants A, B, C (GHz): 4.53195, 1.21745, 1.13473
Dipole moment mu (Debye): 0.1964
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1136.1298
Zero-point vibrational energy (Hartree): 0.153725
Internal energy at 0 K (Hartree): -310.617901
Internal energy at 298.15 K (Hartree): -310.609696
Enthalpy at 298.15 K (Hartree): -310.608752
Free energy at 298.15 K (Hartree): -310.652364
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1782.749931455
Atomization energy at 298.15 K (kcal/mol): -1793.600189574
Atomization enthalpy at 298.15 K (kcal/mol): -1803.676729096
Atomization free energy at 298.15 K (kcal/mol): -1664.504018022