Molecule SMILES: CCC1CC(C)C(C)C1
Rotational constants A, B, C (GHz): 2.9308, 0.94676, 0.7991
Dipole moment mu (Debye): 0.163
Isotropic polarizability alpha (Bohr^3): 95.72
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3698
Electronic spatial extent r2 (Bohr^2): 1610.6693
Zero-point vibrational energy (Hartree): 0.252611
Internal energy at 0 K (Hartree): -353.58879
Internal energy at 298.15 K (Hartree): -353.578259
Enthalpy at 298.15 K (Hartree): -353.577315
Free energy at 298.15 K (Hartree): -353.624762
Heat capacity at 298.15 K (cal/mol K): 40.237
Atomization energy at 0 K (kcal/mol): -2486.7729863521
Atomization energy at 298.15 K (kcal/mol): -2504.1612607421
Atomization enthalpy at 298.15 K (kcal/mol): -2519.5741368
Atomization free energy at 298.15 K (kcal/mol): -2306.863018507