Molecule SMILES: CC1(C)CCC2CC12
Rotational constants A, B, C (GHz): 3.00198, 1.94352, 1.68649
Dipole moment mu (Debye): 0.1574
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 926.8605
Zero-point vibrational energy (Hartree): 0.201559
Internal energy at 0 K (Hartree): -313.083388
Internal energy at 298.15 K (Hartree): -313.075451
Enthalpy at 298.15 K (Hartree): -313.074507
Free energy at 298.15 K (Hartree): -313.114742
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -2074.16197351
Atomization energy at 298.15 K (kcal/mol): -2088.734615017
Atomization enthalpy at 298.15 K (kcal/mol): -2101.183138559
Atomization free energy at 298.15 K (kcal/mol): -1927.223211052