Molecule SMILES: C1CC11C2C3CCC1C23
Rotational constants A, B, C (GHz): 3.03129, 1.64013, 1.46201
Dipole moment mu (Debye): 0.3154
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1006.7895
Zero-point vibrational energy (Hartree): 0.18531
Internal energy at 0 K (Hartree): -349.923035
Internal energy at 298.15 K (Hartree): -349.915926
Enthalpy at 298.15 K (Hartree): -349.914982
Free energy at 298.15 K (Hartree): -349.954153
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -2070.0335917991
Atomization energy at 298.15 K (kcal/mol): -2084.2378855231
Atomization enthalpy at 298.15 K (kcal/mol): -2096.092785551
Atomization free energy at 298.15 K (kcal/mol): -1927.1905805841