Molecule SMILES: CC12CC3C1CCC23C
Rotational constants A, B, C (GHz): 2.01458, 1.91561, 1.6357
Dipole moment mu (Debye): 0.2136
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3533
Electronic spatial extent r2 (Bohr^2): 1040.5292
Zero-point vibrational energy (Hartree): 0.206864
Internal energy at 0 K (Hartree): -351.139872
Internal energy at 298.15 K (Hartree): -351.13148
Enthalpy at 298.15 K (Hartree): -351.130536
Free energy at 298.15 K (Hartree): -351.172033
Heat capacity at 298.15 K (cal/mol K): 34.244
Atomization energy at 0 K (kcal/mol): -2205.7581409181
Atomization energy at 298.15 K (kcal/mol): -2220.9344460831
Atomization enthalpy at 298.15 K (kcal/mol): -2233.975338121
Atomization free energy at 298.15 K (kcal/mol): -2050.1986598181