Molecule SMILES: Cc1c[nH]nc1N
Rotational constants A, B, C (GHz): 3.76852, 3.27179, 1.7753
Dipole moment mu (Debye): 1.7753
Isotropic polarizability alpha (Bohr^3): 59.4
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 688.8492
Zero-point vibrational energy (Hartree): 0.115504
Internal energy at 0 K (Hartree): -320.783029
Internal energy at 298.15 K (Hartree): -320.776103
Enthalpy at 298.15 K (Hartree): -320.775159
Free energy at 298.15 K (Hartree): -320.813624
Heat capacity at 298.15 K (cal/mol K): 25.333
Atomization energy at 0 K (kcal/mol): -1344.404774523
Atomization energy at 298.15 K (kcal/mol): -1352.500895641
Atomization enthalpy at 298.15 K (kcal/mol): -1360.206078652
Atomization free energy at 298.15 K (kcal/mol): -1251.990896584