Molecule SMILES: CC12CCC(C1)CCC2
Rotational constants A, B, C (GHz): 2.36776, 1.67321, 1.3891
Dipole moment mu (Debye): 0.0864
Isotropic polarizability alpha (Bohr^3): 90.63
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.358
Electronic spatial extent r2 (Bohr^2): 1110.1236
Zero-point vibrational energy (Hartree): 0.233185
Internal energy at 0 K (Hartree): -352.401105
Internal energy at 298.15 K (Hartree): -352.393051
Enthalpy at 298.15 K (Hartree): -352.392106
Free energy at 298.15 K (Hartree): -352.432782
Heat capacity at 298.15 K (cal/mol K): 34.404
Atomization energy at 0 K (kcal/mol): -2369.341579601
Atomization energy at 298.15 K (kcal/mol): -2386.5070882961
Atomization enthalpy at 298.15 K (kcal/mol): -2400.733344835
Atomization free energy at 298.15 K (kcal/mol): -2200.107422373