Molecule SMILES: CCC1CC2C(C)C12C
Rotational constants A, B, C (GHz): 2.13243, 1.23919, 1.08602
Dipole moment mu (Debye): 0.2232
Isotropic polarizability alpha (Bohr^3): 93.24
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1353.5621
Zero-point vibrational energy (Hartree): 0.228116
Internal energy at 0 K (Hartree): -352.340425
Internal energy at 298.15 K (Hartree): -352.330198
Enthalpy at 298.15 K (Hartree): -352.329254
Free energy at 298.15 K (Hartree): -352.375111
Heat capacity at 298.15 K (cal/mol K): 39.073
Atomization energy at 0 K (kcal/mol): -2331.264333481
Atomization energy at 298.15 K (kcal/mol): -2347.0662651191
Atomization enthalpy at 298.15 K (kcal/mol): -2361.293149167
Atomization free energy at 298.15 K (kcal/mol): -2163.9183508341