Molecule SMILES: CC1CC1C1C(C)C1C
Rotational constants A, B, C (GHz): 2.5075, 1.07291, 0.89785
Dipole moment mu (Debye): 0.1016
Isotropic polarizability alpha (Bohr^3): 93.82
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1472.4311
Zero-point vibrational energy (Hartree): 0.227792
Internal energy at 0 K (Hartree): -352.337056
Internal energy at 298.15 K (Hartree): -352.32641
Enthalpy at 298.15 K (Hartree): -352.325466
Free energy at 298.15 K (Hartree): -352.373239
Heat capacity at 298.15 K (cal/mol K): 39.687
Atomization energy at 0 K (kcal/mol): -2329.1502556601
Atomization energy at 298.15 K (kcal/mol): -2344.6892610271
Atomization enthalpy at 298.15 K (kcal/mol): -2358.916145075
Atomization free energy at 298.15 K (kcal/mol): -2162.7436539861