Molecule SMILES: CC1CC=CC1CC#C
Rotational constants A, B, C (GHz): 2.80009, 1.14758, 0.88404
Dipole moment mu (Debye): 0.8954
Isotropic polarizability alpha (Bohr^3): 89.58
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1358.4586
Zero-point vibrational energy (Hartree): 0.182169
Internal energy at 0 K (Hartree): -349.937345
Internal energy at 298.15 K (Hartree): -349.928158
Enthalpy at 298.15 K (Hartree): -349.927214
Free energy at 298.15 K (Hartree): -349.971292
Heat capacity at 298.15 K (cal/mol K): 35.339
Atomization energy at 0 K (kcal/mol): -2079.013245589
Atomization energy at 298.15 K (kcal/mol): -2091.9135756111
Atomization enthalpy at 298.15 K (kcal/mol): -2103.768475639
Atomization free energy at 298.15 K (kcal/mol): -1937.9454573351