Molecule SMILES: Cc1c(cc[nH]1)NC
Rotational constants A, B, C (GHz): 3.22933, 1.81347, 1.18081
Dipole moment mu (Debye): 1.4613
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.1638
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1026.4731
Zero-point vibrational energy (Hartree): 0.154791
Internal energy at 0 K (Hartree): -344.013976
Internal energy at 298.15 K (Hartree): -344.00544
Enthalpy at 298.15 K (Hartree): -344.004496
Free energy at 298.15 K (Hartree): -344.047069
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1733.739596028
Atomization energy at 298.15 K (kcal/mol): -1744.3808936501
Atomization enthalpy at 298.15 K (kcal/mol): -1754.457433172
Atomization free energy at 298.15 K (kcal/mol): -1614.0177814271