Molecule SMILES: CC(CC1CC1)C1CC1
Rotational constants A, B, C (GHz): 3.76946, 0.77723, 0.68456
Dipole moment mu (Debye): 0.0508
Isotropic polarizability alpha (Bohr^3): 93.28
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3557
Electronic spatial extent r2 (Bohr^2): 1742.7614
Zero-point vibrational energy (Hartree): 0.2285
Internal energy at 0 K (Hartree): -352.335083
Internal energy at 298.15 K (Hartree): -352.324972
Enthalpy at 298.15 K (Hartree): -352.324028
Free energy at 298.15 K (Hartree): -352.370665
Heat capacity at 298.15 K (cal/mol K): 38.347
Atomization energy at 0 K (kcal/mol): -2327.912180403
Atomization energy at 298.15 K (kcal/mol): -2343.7869030851
Atomization enthalpy at 298.15 K (kcal/mol): -2358.013787133
Atomization free energy at 298.15 K (kcal/mol): -2161.12844582