Molecule SMILES: CCC1CCC(C)(C)C1
Rotational constants A, B, C (GHz): 3.22581, 0.8825, 0.84851
Dipole moment mu (Debye): 0.0761
Isotropic polarizability alpha (Bohr^3): 95.77
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3729
Electronic spatial extent r2 (Bohr^2): 1597.0372
Zero-point vibrational energy (Hartree): 0.252122
Internal energy at 0 K (Hartree): -353.591049
Internal energy at 298.15 K (Hartree): -353.580552
Enthalpy at 298.15 K (Hartree): -353.579608
Free energy at 298.15 K (Hartree): -353.626898
Heat capacity at 298.15 K (cal/mol K): 40.575
Atomization energy at 0 K (kcal/mol): -2488.190529183
Atomization energy at 298.15 K (kcal/mol): -2505.6001388791
Atomization enthalpy at 298.15 K (kcal/mol): -2521.013014937
Atomization free energy at 298.15 K (kcal/mol): -2308.203377731