Molecule SMILES: Cc1cnc(cn1)NC
Rotational constants A, B, C (GHz): 4.95357, 1.01599, 0.85316
Dipole moment mu (Debye): 1.8905
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1364.8454
Zero-point vibrational energy (Hartree): 0.148748
Internal energy at 0 K (Hartree): -398.188688
Internal energy at 298.15 K (Hartree): -398.179784
Enthalpy at 298.15 K (Hartree): -398.17884
Free energy at 298.15 K (Hartree): -398.222762
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1790.920726144
Atomization energy at 298.15 K (kcal/mol): -1801.331100454
Atomization enthalpy at 298.15 K (kcal/mol): -1811.407012467
Atomization free energy at 298.15 K (kcal/mol): -1669.064753434