Molecule SMILES: CCC12CCC1(C)CC2
Rotational constants A, B, C (GHz): 2.3303, 1.27965, 1.26817
Dipole moment mu (Debye): 0.148
Isotropic polarizability alpha (Bohr^3): 92.06
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1251.1821
Zero-point vibrational energy (Hartree): 0.228413
Internal energy at 0 K (Hartree): -352.348029
Internal energy at 298.15 K (Hartree): -352.338122
Enthalpy at 298.15 K (Hartree): -352.337178
Free energy at 298.15 K (Hartree): -352.384489
Heat capacity at 298.15 K (cal/mol K): 38.005
Atomization energy at 0 K (kcal/mol): -2336.035911917
Atomization energy at 298.15 K (kcal/mol): -2352.0386464351
Atomization enthalpy at 298.15 K (kcal/mol): -2366.265530483
Atomization free energy at 298.15 K (kcal/mol): -2169.803130236