Molecule SMILES: CCC1CC(C)(CC)C1
Rotational constants A, B, C (GHz): 3.35514, 0.8064, 0.7675
Dipole moment mu (Debye): 0.0279
Isotropic polarizability alpha (Bohr^3): 96.51
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3526
Electronic spatial extent r2 (Bohr^2): 1713.4421
Zero-point vibrational energy (Hartree): 0.250903
Internal energy at 0 K (Hartree): -353.566211
Internal energy at 298.15 K (Hartree): -353.555283
Enthalpy at 298.15 K (Hartree): -353.554338
Free energy at 298.15 K (Hartree): -353.602064
Heat capacity at 298.15 K (cal/mol K): 41.523
Atomization energy at 0 K (kcal/mol): -2472.6044606411
Atomization energy at 298.15 K (kcal/mol): -2489.7436139581
Atomization enthalpy at 298.15 K (kcal/mol): -2505.155862507
Atomization free energy at 298.15 K (kcal/mol): -2292.619819225