Molecule SMILES: Cc1nc(no1)NC
Rotational constants A, B, C (GHz): 7.05291, 1.29641, 1.11249
Dipole moment mu (Debye): 1.7744
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1055.5687
Zero-point vibrational energy (Hartree): 0.119079
Internal energy at 0 K (Hartree): -395.99501
Internal energy at 298.15 K (Hartree): -395.986925
Enthalpy at 298.15 K (Hartree): -395.985981
Free energy at 298.15 K (Hartree): -396.028029
Heat capacity at 298.15 K (cal/mol K): 27.874
Atomization energy at 0 K (kcal/mol): -1436.900856141
Atomization energy at 298.15 K (kcal/mol): -1445.158247072
Atomization enthalpy at 298.15 K (kcal/mol): -1453.455798579
Atomization free energy at 298.15 K (kcal/mol): -1336.624917941