Molecule SMILES: CNc1nc(no1)CO
Rotational constants A, B, C (GHz): 4.8838, 0.92691, 0.80481
Dipole moment mu (Debye): 4.5331
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1394.902
Zero-point vibrational energy (Hartree): 0.124542
Internal energy at 0 K (Hartree): -471.204208
Internal energy at 298.15 K (Hartree): -471.195192
Enthalpy at 298.15 K (Hartree): -471.194248
Free energy at 298.15 K (Hartree): -471.238816
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1527.650580212
Atomization energy at 298.15 K (kcal/mol): -1536.212313008
Atomization enthalpy at 298.15 K (kcal/mol): -1545.102233011
Atomization free energy at 298.15 K (kcal/mol): -1418.988611736