Molecule SMILES: CCC1CC=CC1C#C
Rotational constants A, B, C (GHz): 2.06464, 1.4534, 0.96533
Dipole moment mu (Debye): 0.6336
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1295.0777
Zero-point vibrational energy (Hartree): 0.181939
Internal energy at 0 K (Hartree): -349.937369
Internal energy at 298.15 K (Hartree): -349.928015
Enthalpy at 298.15 K (Hartree): -349.92707
Free energy at 298.15 K (Hartree): -349.971621
Heat capacity at 298.15 K (cal/mol K): 35.499
Atomization energy at 0 K (kcal/mol): -2079.028305805
Atomization energy at 298.15 K (kcal/mol): -2091.8238418241
Atomization enthalpy at 298.15 K (kcal/mol): -2103.678114343
Atomization free energy at 298.15 K (kcal/mol): -1938.1519077961