Molecule SMILES: CCc1cccc(n1)C
Rotational constants A, B, C (GHz): 2.71079, 1.26922, 0.92527
Dipole moment mu (Debye): 1.3444
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1328.2618
Zero-point vibrational energy (Hartree): 0.17182
Internal energy at 0 K (Hartree): -366.093711
Internal energy at 298.15 K (Hartree): -366.084651
Enthalpy at 298.15 K (Hartree): -366.083706
Free energy at 298.15 K (Hartree): -366.128796
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -2028.530146539
Atomization energy at 298.15 K (kcal/mol): -2040.6209899511
Atomization enthalpy at 298.15 K (kcal/mol): -2051.882266465
Atomization free energy at 298.15 K (kcal/mol): -1894.5538374941