Molecule SMILES: Cc1c(nno1)N
Rotational constants A, B, C (GHz): 3.6429, 3.53815, 1.82407
Dipole moment mu (Debye): 3.9411
Isotropic polarizability alpha (Bohr^3): 53.06
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 652.8042
Zero-point vibrational energy (Hartree): 0.089955
Internal energy at 0 K (Hartree): -356.676972
Internal energy at 298.15 K (Hartree): -356.670229
Enthalpy at 298.15 K (Hartree): -356.669285
Free energy at 298.15 K (Hartree): -356.707806
Heat capacity at 298.15 K (cal/mol K): 23.379
Atomization energy at 0 K (kcal/mol): -1141.519819661
Atomization energy at 298.15 K (kcal/mol): -1147.953041929
Atomization enthalpy at 298.15 K (kcal/mol): -1154.47223293
Atomization free energy at 298.15 K (kcal/mol): -1062.3708544731