Molecule SMILES: CC1CC(C)C1
Rotational constants A, B, C (GHz): 7.8794, 2.19453, 2.00483
Dipole moment mu (Debye): 0.1412
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3739
Electronic spatial extent r2 (Bohr^2): 708.7554
Zero-point vibrational energy (Hartree): 0.166237
Internal energy at 0 K (Hartree): -235.700285
Internal energy at 298.15 K (Hartree): -235.693375
Enthalpy at 298.15 K (Hartree): -235.69243
Free energy at 298.15 K (Hartree): -235.730474
Heat capacity at 298.15 K (cal/mol K): 25.93
Atomization energy at 0 K (kcal/mol): -1641.800114893
Atomization energy at 298.15 K (kcal/mol): -1653.461742149
Atomization enthalpy at 298.15 K (kcal/mol): -1663.53890918
Atomization free energy at 298.15 K (kcal/mol): -1525.755503032