Molecule SMILES: CC12CC3CC1CCC23
Rotational constants A, B, C (GHz): 2.23737, 2.07413, 1.62424
Dipole moment mu (Debye): 0.1301
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3502
Electronic spatial extent r2 (Bohr^2): 992.0992
Zero-point vibrational energy (Hartree): 0.20972
Internal energy at 0 K (Hartree): -351.169567
Internal energy at 298.15 K (Hartree): -351.162214
Enthalpy at 298.15 K (Hartree): -351.16127
Free energy at 298.15 K (Hartree): -351.200655
Heat capacity at 298.15 K (cal/mol K): 31.646
Atomization energy at 0 K (kcal/mol): -2224.392020673
Atomization energy at 298.15 K (kcal/mol): -2240.2203076891
Atomization enthalpy at 298.15 K (kcal/mol): -2253.261199727
Atomization free energy at 298.15 K (kcal/mol): -2068.159222416