Molecule SMILES: CCC12CC(C1)CC2C
Rotational constants A, B, C (GHz): 2.37041, 1.48327, 1.11893
Dipole moment mu (Debye): 0.13
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3667
Electronic spatial extent r2 (Bohr^2): 1243.1522
Zero-point vibrational energy (Hartree): 0.230691
Internal energy at 0 K (Hartree): -352.362002
Internal energy at 298.15 K (Hartree): -352.352976
Enthalpy at 298.15 K (Hartree): -352.352032
Free energy at 298.15 K (Hartree): -352.395208
Heat capacity at 298.15 K (cal/mol K): 36.403
Atomization energy at 0 K (kcal/mol): -2344.8040951741
Atomization energy at 298.15 K (kcal/mol): -2361.3596651211
Atomization enthalpy at 298.15 K (kcal/mol): -2375.586549169
Atomization free energy at 298.15 K (kcal/mol): -2176.5293992071