Molecule SMILES: Cc1c(cno1)N
Rotational constants A, B, C (GHz): 3.63407, 3.39087, 1.77832
Dipole moment mu (Debye): 3.9418
Isotropic polarizability alpha (Bohr^3): 56.56
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 676.7214
Zero-point vibrational energy (Hartree): 0.102362
Internal energy at 0 K (Hartree): -340.629609
Internal energy at 298.15 K (Hartree): -340.622833
Enthalpy at 298.15 K (Hartree): -340.621889
Free energy at 298.15 K (Hartree): -340.660373
Heat capacity at 298.15 K (cal/mol K): 24.068
Atomization energy at 0 K (kcal/mol): -1260.403282238
Atomization energy at 298.15 K (kcal/mol): -1267.704976962
Atomization enthalpy at 298.15 K (kcal/mol): -1274.817163968
Atomization free energy at 298.15 K (kcal/mol): -1174.833017453