Molecule SMILES: Cc1c(nno1)NC
Rotational constants A, B, C (GHz): 3.47241, 1.84091, 1.22363
Dipole moment mu (Debye): 4.353
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 959.9523
Zero-point vibrational energy (Hartree): 0.118145
Internal energy at 0 K (Hartree): -395.957225
Internal energy at 298.15 K (Hartree): -395.949108
Enthalpy at 298.15 K (Hartree): -395.948164
Free energy at 298.15 K (Hartree): -395.990463
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1413.190428576
Atomization energy at 298.15 K (kcal/mol): -1421.4277392191
Atomization enthalpy at 298.15 K (kcal/mol): -1429.725290726
Atomization free energy at 298.15 K (kcal/mol): -1313.051914847