Molecule SMILES: Cc1cc([nH]c1N)C
Rotational constants A, B, C (GHz): 3.54441, 1.66051, 1.15389
Dipole moment mu (Debye): 0.9041
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1056.6023
Zero-point vibrational energy (Hartree): 0.153985
Internal energy at 0 K (Hartree): -344.030871
Internal energy at 298.15 K (Hartree): -344.021793
Enthalpy at 298.15 K (Hartree): -344.020849
Free energy at 298.15 K (Hartree): -344.064632
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1744.341360583
Atomization energy at 298.15 K (kcal/mol): -1754.6425483271
Atomization enthalpy at 298.15 K (kcal/mol): -1764.719087849
Atomization free energy at 298.15 K (kcal/mol): -1625.0387219941