Molecule SMILES: Cc1cc[nH]c1C
Rotational constants A, B, C (GHz): 3.52096, 3.19779, 1.71141
Dipole moment mu (Debye): 1.7538
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 743.04
Zero-point vibrational energy (Hartree): 0.137298
Internal energy at 0 K (Hartree): -288.69006
Internal energy at 298.15 K (Hartree): -288.682557
Enthalpy at 298.15 K (Hartree): -288.681613
Free energy at 298.15 K (Hartree): -288.722085
Heat capacity at 298.15 K (cal/mol K): 26.923
Atomization energy at 0 K (kcal/mol): -1583.2742329901
Atomization energy at 298.15 K (kcal/mol): -1592.786641921
Atomization enthalpy at 298.15 K (kcal/mol): -1601.677816942
Atomization free energy at 298.15 K (kcal/mol): -1479.002944987