Molecule SMILES: CC1CCC(C)=CC1C
Rotational constants A, B, C (GHz): 2.66878, 1.2001, 0.93519
Dipole moment mu (Debye): 0.242
Isotropic polarizability alpha (Bohr^3): 95.8
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1399.0892
Zero-point vibrational energy (Hartree): 0.229545
Internal energy at 0 K (Hartree): -352.392983
Internal energy at 298.15 K (Hartree): -352.383159
Enthalpy at 298.15 K (Hartree): -352.382215
Free energy at 298.15 K (Hartree): -352.42689
Heat capacity at 298.15 K (cal/mol K): 38.483
Atomization energy at 0 K (kcal/mol): -2364.2449515031
Atomization energy at 298.15 K (kcal/mol): -2380.2997692681
Atomization enthalpy at 298.15 K (kcal/mol): -2394.526653316
Atomization free energy at 298.15 K (kcal/mol): -2196.4101393451