Molecule SMILES: Cc1cc([nH]n1)NC
Rotational constants A, B, C (GHz): 5.13811, 1.33599, 1.07626
Dipole moment mu (Debye): 3.2819
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1102.0866
Zero-point vibrational energy (Hartree): 0.14344
Internal energy at 0 K (Hartree): -360.064072
Internal energy at 298.15 K (Hartree): -360.055712
Enthalpy at 298.15 K (Hartree): -360.054767
Free energy at 298.15 K (Hartree): -360.096868
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1616.571115548
Atomization energy at 298.15 K (kcal/mol): -1626.4336745011
Atomization enthalpy at 298.15 K (kcal/mol): -1635.916590509
Atomization free energy at 298.15 K (kcal/mol): -1503.040304741