Molecule SMILES: CC(C)CCCC1CC1
Rotational constants A, B, C (GHz): 4.49824, 0.53573, 0.50128
Dipole moment mu (Debye): 0.16
Isotropic polarizability alpha (Bohr^3): 97.39
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3557
Electronic spatial extent r2 (Bohr^2): 2328.8712
Zero-point vibrational energy (Hartree): 0.25094
Internal energy at 0 K (Hartree): -353.559055
Internal energy at 298.15 K (Hartree): -353.547819
Enthalpy at 298.15 K (Hartree): -353.546875
Free energy at 298.15 K (Hartree): -353.596498
Heat capacity at 298.15 K (cal/mol K): 41.406
Atomization energy at 0 K (kcal/mol): -2468.114006237
Atomization energy at 298.15 K (kcal/mol): -2485.0598867821
Atomization enthalpy at 298.15 K (kcal/mol): -2500.47276284
Atomization free energy at 298.15 K (kcal/mol): -2289.1271041311