Molecule SMILES: CC1CC(C)C1C1CC1
Rotational constants A, B, C (GHz): 1.90896, 1.52331, 0.94817
Dipole moment mu (Debye): 0.0648
Isotropic polarizability alpha (Bohr^3): 92.79
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1361.2207
Zero-point vibrational energy (Hartree): 0.229007
Internal energy at 0 K (Hartree): -352.340425
Internal energy at 298.15 K (Hartree): -352.330596
Enthalpy at 298.15 K (Hartree): -352.329652
Free energy at 298.15 K (Hartree): -352.374938
Heat capacity at 298.15 K (cal/mol K): 38.022
Atomization energy at 0 K (kcal/mol): -2331.264333481
Atomization energy at 298.15 K (kcal/mol): -2347.3160137011
Atomization enthalpy at 298.15 K (kcal/mol): -2361.542897749
Atomization free energy at 298.15 K (kcal/mol): -2163.809791777