Molecule SMILES: CC1(CC1)n2cccc2
Rotational constants A, B, C (GHz): 3.50403, 1.18702, 1.16271
Dipole moment mu (Debye): 2.0221
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1176.9838
Zero-point vibrational energy (Hartree): 0.172053
Internal energy at 0 K (Hartree): -366.036381
Internal energy at 298.15 K (Hartree): -366.028073
Enthalpy at 298.15 K (Hartree): -366.027129
Free energy at 298.15 K (Hartree): -366.069342
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -1992.555055569
Atomization energy at 298.15 K (kcal/mol): -2005.1177857491
Atomization enthalpy at 298.15 K (kcal/mol): -2016.379689772
Atomization free energy at 298.15 K (kcal/mol): -1857.2459174081