Molecule SMILES: CCCC1(CC1)CCC
Rotational constants A, B, C (GHz): 1.74765, 1.0137, 0.72269
Dipole moment mu (Debye): 0.1388
Isotropic polarizability alpha (Bohr^3): 96.52
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1759.1902
Zero-point vibrational energy (Hartree): 0.250719
Internal energy at 0 K (Hartree): -353.560844
Internal energy at 298.15 K (Hartree): -353.549527
Enthalpy at 298.15 K (Hartree): -353.548583
Free energy at 298.15 K (Hartree): -353.598066
Heat capacity at 298.15 K (cal/mol K): 41.786
Atomization energy at 0 K (kcal/mol): -2469.236619838
Atomization energy at 298.15 K (kcal/mol): -2486.1316721541
Atomization enthalpy at 298.15 K (kcal/mol): -2501.544548212
Atomization free energy at 298.15 K (kcal/mol): -2290.1110382431