Molecule SMILES: Cc1cc(nc(c1)C)C
Rotational constants A, B, C (GHz): 1.89045, 1.71509, 0.9145
Dipole moment mu (Debye): 1.801
Isotropic polarizability alpha (Bohr^3): 91.18
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1321.0868
Zero-point vibrational energy (Hartree): 0.170208
Internal energy at 0 K (Hartree): -366.100676
Internal energy at 298.15 K (Hartree): -366.090884
Enthalpy at 298.15 K (Hartree): -366.08994
Free energy at 298.15 K (Hartree): -366.137374
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -2032.9007467241
Atomization energy at 298.15 K (kcal/mol): -2044.5322535481
Atomization enthalpy at 298.15 K (kcal/mol): -2055.794157571
Atomization free energy at 298.15 K (kcal/mol): -1899.9366096961