Molecule SMILES: CCCC1(C)CC1(C)C
Rotational constants A, B, C (GHz): 2.76037, 0.91733, 0.79375
Dipole moment mu (Debye): 0.061
Isotropic polarizability alpha (Bohr^3): 97.22
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1646.2388
Zero-point vibrational energy (Hartree): 0.249312
Internal energy at 0 K (Hartree): -353.561878
Internal energy at 298.15 K (Hartree): -353.550098
Enthalpy at 298.15 K (Hartree): -353.549154
Free energy at 298.15 K (Hartree): -353.599055
Heat capacity at 298.15 K (cal/mol K): 43.609
Atomization energy at 0 K (kcal/mol): -2469.885464144
Atomization energy at 298.15 K (kcal/mol): -2486.4899797931
Atomization enthalpy at 298.15 K (kcal/mol): -2501.902855851
Atomization free energy at 298.15 K (kcal/mol): -2290.7316446441