Molecule SMILES: CC#CC1CCCC=C1
Rotational constants A, B, C (GHz): 4.13875, 0.80339, 0.71793
Dipole moment mu (Debye): 0.2728
Isotropic polarizability alpha (Bohr^3): 94.11
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1653.1281
Zero-point vibrational energy (Hartree): 0.183225
Internal energy at 0 K (Hartree): -349.953886
Internal energy at 298.15 K (Hartree): -349.94445
Enthalpy at 298.15 K (Hartree): -349.943506
Free energy at 298.15 K (Hartree): -349.98955
Heat capacity at 298.15 K (cal/mol K): 34.525
Atomization energy at 0 K (kcal/mol): -2089.3928719581
Atomization energy at 298.15 K (kcal/mol): -2102.1369522391
Atomization enthalpy at 298.15 K (kcal/mol): -2113.991852267
Atomization free energy at 298.15 K (kcal/mol): -1949.4025166571