Molecule SMILES: Cc1cnc(o1)NC
Rotational constants A, B, C (GHz): 6.49677, 1.30674, 1.10562
Dipole moment mu (Debye): 1.886
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1075.6951
Zero-point vibrational energy (Hartree): 0.13118
Internal energy at 0 K (Hartree): -379.962518
Internal energy at 298.15 K (Hartree): -379.954429
Enthalpy at 298.15 K (Hartree): -379.953485
Free energy at 298.15 K (Hartree): -379.995046
Heat capacity at 298.15 K (cal/mol K): 28.702
Atomization energy at 0 K (kcal/mol): -1565.116005057
Atomization energy at 298.15 K (kcal/mol): -1574.260066205
Atomization enthalpy at 298.15 K (kcal/mol): -1583.150613717
Atomization free energy at 298.15 K (kcal/mol): -1458.154585971