Molecule SMILES: C(C1CC1)C1CC2CC12
Rotational constants A, B, C (GHz): 4.6574, 0.81379, 0.78244
Dipole moment mu (Debye): 0.2626
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1569.0782
Zero-point vibrational energy (Hartree): 0.206962
Internal energy at 0 K (Hartree): -351.111796
Internal energy at 298.15 K (Hartree): -351.103151
Enthalpy at 298.15 K (Hartree): -351.102207
Free energy at 298.15 K (Hartree): -351.145723
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -2188.1401982341
Atomization energy at 298.15 K (kcal/mol): -2203.1577436221
Atomization enthalpy at 298.15 K (kcal/mol): -2216.19863566
Atomization free energy at 298.15 K (kcal/mol): -2033.688898028