Molecule SMILES: C(C1CC1)C1CC=CC1
Rotational constants A, B, C (GHz): 4.59265, 0.79877, 0.74488
Dipole moment mu (Debye): 0.1015
Isotropic polarizability alpha (Bohr^3): 90.8
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1609.441
Zero-point vibrational energy (Hartree): 0.207271
Internal energy at 0 K (Hartree): -351.157174
Internal energy at 298.15 K (Hartree): -351.148338
Enthalpy at 298.15 K (Hartree): -351.147394
Free energy at 298.15 K (Hartree): -351.191474
Heat capacity at 298.15 K (cal/mol K): 34.057
Atomization energy at 0 K (kcal/mol): -2216.615301636
Atomization energy at 298.15 K (kcal/mol): -2231.5129928051
Atomization enthalpy at 298.15 K (kcal/mol): -2244.553884843
Atomization free energy at 298.15 K (kcal/mol): -2062.3980622871