Molecule SMILES: CNc1nc(co1)N
Rotational constants A, B, C (GHz): 6.73372, 1.32136, 1.11991
Dipole moment mu (Debye): 1.937
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1034.2811
Zero-point vibrational energy (Hartree): 0.12032
Internal energy at 0 K (Hartree): -396.008061
Internal energy at 298.15 K (Hartree): -396.000133
Enthalpy at 298.15 K (Hartree): -395.999188
Free energy at 298.15 K (Hartree): -396.040281
Heat capacity at 298.15 K (cal/mol K): 28.773
Atomization energy at 0 K (kcal/mol): -1445.0904761
Atomization energy at 298.15 K (kcal/mol): -1453.446385944
Atomization enthalpy at 298.15 K (kcal/mol): -1461.743309942
Atomization free energy at 298.15 K (kcal/mol): -1344.313158209