Molecule SMILES: CCC1CCC1C#CC
Rotational constants A, B, C (GHz): 2.34196, 0.94216, 0.72569
Dipole moment mu (Debye): 0.1779
Isotropic polarizability alpha (Bohr^3): 95.59
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1673.7756
Zero-point vibrational energy (Hartree): 0.204385
Internal energy at 0 K (Hartree): -351.131928
Internal energy at 298.15 K (Hartree): -351.121212
Enthalpy at 298.15 K (Hartree): -351.120268
Free energy at 298.15 K (Hartree): -351.170628
Heat capacity at 298.15 K (cal/mol K): 38.037
Atomization energy at 0 K (kcal/mol): -2200.7732094221
Atomization energy at 298.15 K (kcal/mol): -2214.4911836711
Atomization enthalpy at 298.15 K (kcal/mol): -2227.532075709
Atomization free energy at 298.15 K (kcal/mol): -2049.3170096731