Molecule SMILES: CC1CCC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.18009, 1.80586, 1.22749
Dipole moment mu (Debye): 0.0797
Isotropic polarizability alpha (Bohr^3): 91.47
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3481
Electronic spatial extent r2 (Bohr^2): 1157.4355
Zero-point vibrational energy (Hartree): 0.231359
Internal energy at 0 K (Hartree): -352.369971
Internal energy at 298.15 K (Hartree): -352.36134
Enthalpy at 298.15 K (Hartree): -352.360396
Free energy at 298.15 K (Hartree): -352.402277
Heat capacity at 298.15 K (cal/mol K): 35.999
Atomization energy at 0 K (kcal/mol): -2349.8047143951
Atomization energy at 298.15 K (kcal/mol): -2366.6081503971
Atomization enthalpy at 298.15 K (kcal/mol): -2380.835034445
Atomization free energy at 298.15 K (kcal/mol): -2180.9652603281