Molecule SMILES: C(C1CC1)C1C2CCC12
Rotational constants A, B, C (GHz): 4.22857, 0.84427, 0.82158
Dipole moment mu (Debye): 0.2654
Isotropic polarizability alpha (Bohr^3): 89.75
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1532.112
Zero-point vibrational energy (Hartree): 0.207215
Internal energy at 0 K (Hartree): -351.110561
Internal energy at 298.15 K (Hartree): -351.101941
Enthalpy at 298.15 K (Hartree): -351.100997
Free energy at 298.15 K (Hartree): -351.144623
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -2187.3652246191
Atomization energy at 298.15 K (kcal/mol): -2202.3984577321
Atomization enthalpy at 298.15 K (kcal/mol): -2215.43934977
Atomization free energy at 298.15 K (kcal/mol): -2032.9986381281