Molecule SMILES: CC1CCC2(C)CC12
Rotational constants A, B, C (GHz): 3.7493, 1.63133, 1.36949
Dipole moment mu (Debye): 0.2086
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 1021.7998
Zero-point vibrational energy (Hartree): 0.201598
Internal energy at 0 K (Hartree): -313.087206
Internal energy at 298.15 K (Hartree): -313.0791
Enthalpy at 298.15 K (Hartree): -313.078156
Free energy at 298.15 K (Hartree): -313.118915
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -2076.557802872
Atomization energy at 298.15 K (kcal/mol): -2091.024395358
Atomization enthalpy at 298.15 K (kcal/mol): -2103.4729189
Atomization free energy at 298.15 K (kcal/mol): -1929.8418061091