Molecule SMILES: C1CC1C12CC1CCC2
Rotational constants A, B, C (GHz): 3.23783, 1.19248, 1.08933
Dipole moment mu (Debye): 0.1276
Isotropic polarizability alpha (Bohr^3): 89.07
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1249.4006
Zero-point vibrational energy (Hartree): 0.208309
Internal energy at 0 K (Hartree): -351.147493
Internal energy at 298.15 K (Hartree): -351.139253
Enthalpy at 298.15 K (Hartree): -351.138309
Free energy at 298.15 K (Hartree): -351.18042
Heat capacity at 298.15 K (cal/mol K): 33.441
Atomization energy at 0 K (kcal/mol): -2210.540387007
Atomization energy at 298.15 K (kcal/mol): -2225.8120735401
Atomization enthalpy at 298.15 K (kcal/mol): -2238.852965578
Atomization free energy at 298.15 K (kcal/mol): -2055.4615778011