Molecule SMILES: CCC1CC(C)=CC1C
Rotational constants A, B, C (GHz): 2.27297, 1.17225, 0.84895
Dipole moment mu (Debye): 0.2017
Isotropic polarizability alpha (Bohr^3): 95.34
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1497.8151
Zero-point vibrational energy (Hartree): 0.228634
Internal energy at 0 K (Hartree): -352.388042
Internal energy at 298.15 K (Hartree): -352.377784
Enthalpy at 298.15 K (Hartree): -352.37684
Free energy at 298.15 K (Hartree): -352.422887
Heat capacity at 298.15 K (cal/mol K): 38.989
Atomization energy at 0 K (kcal/mol): -2361.144429534
Atomization energy at 298.15 K (kcal/mol): -2376.9269083931
Atomization enthalpy at 298.15 K (kcal/mol): -2391.153792441
Atomization free energy at 298.15 K (kcal/mol): -2193.8982208181