Molecule SMILES: CC(C)CC1CCC1
Rotational constants A, B, C (GHz): 4.31983, 0.97422, 0.94229
Dipole moment mu (Debye): 0.0731
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3631
Electronic spatial extent r2 (Bohr^2): 1399.2642
Zero-point vibrational energy (Hartree): 0.223181
Internal energy at 0 K (Hartree): -314.273065
Internal energy at 298.15 K (Hartree): -314.263569
Enthalpy at 298.15 K (Hartree): -314.262625
Free energy at 298.15 K (Hartree): -314.307621
Heat capacity at 298.15 K (cal/mol K): 35.512
Atomization energy at 0 K (kcal/mol): -2192.843378189
Atomization energy at 298.15 K (kcal/mol): -2208.2148386531
Atomization enthalpy at 298.15 K (kcal/mol): -2221.849354205
Atomization free energy at 298.15 K (kcal/mol): -2034.542937777