Molecule SMILES: Cn1ccc2c1[nH]cc2
Rotational constants A, B, C (GHz): 3.25035, 1.70301, 1.12545
Dipole moment mu (Debye): 3.3732
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.1747
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1047.6464
Zero-point vibrational energy (Hartree): 0.138306
Internal energy at 0 K (Hartree): -380.911343
Internal energy at 298.15 K (Hartree): -380.903223
Enthalpy at 298.15 K (Hartree): -380.902279
Free energy at 298.15 K (Hartree): -380.945638
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1765.831033797
Atomization energy at 298.15 K (kcal/mol): -1775.8454499281
Atomization enthalpy at 298.15 K (kcal/mol): -1785.328365936
Atomization free energy at 298.15 K (kcal/mol): -1651.107328381