Molecule SMILES: Cc1cncc(n1)NC
Rotational constants A, B, C (GHz): 3.55605, 1.17244, 0.89248
Dipole moment mu (Debye): 2.3235
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1309.3956
Zero-point vibrational energy (Hartree): 0.148685
Internal energy at 0 K (Hartree): -398.190011
Internal energy at 298.15 K (Hartree): -398.181071
Enthalpy at 298.15 K (Hartree): -398.180126
Free energy at 298.15 K (Hartree): -398.224207
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1791.750920551
Atomization energy at 298.15 K (kcal/mol): -1802.138704537
Atomization enthalpy at 298.15 K (kcal/mol): -1812.213989041
Atomization free energy at 298.15 K (kcal/mol): -1669.971503939