Molecule SMILES: CC1CCCC2CC12
Rotational constants A, B, C (GHz): 2.91123, 2.04888, 1.39814
Dipole moment mu (Debye): 0.207
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 980.1638
Zero-point vibrational energy (Hartree): 0.203198
Internal energy at 0 K (Hartree): -313.082339
Internal energy at 298.15 K (Hartree): -313.074683
Enthalpy at 298.15 K (Hartree): -313.073739
Free energy at 298.15 K (Hartree): -313.113787
Heat capacity at 298.15 K (cal/mol K): 31.029
Atomization energy at 0 K (kcal/mol): -2073.503716569
Atomization energy at 298.15 K (kcal/mol): -2088.2526881051
Atomization enthalpy at 298.15 K (kcal/mol): -2100.701211647
Atomization free energy at 298.15 K (kcal/mol): -1926.623939957