Molecule SMILES: CNc1c(cno1)CO
Rotational constants A, B, C (GHz): 1.96396, 1.70791, 0.95315
Dipole moment mu (Debye): 2.8389
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1206.4366
Zero-point vibrational energy (Hartree): 0.136451
Internal energy at 0 K (Hartree): -455.131248
Internal energy at 298.15 K (Hartree): -455.122344
Enthalpy at 298.15 K (Hartree): -455.121399
Free energy at 298.15 K (Hartree): -455.165276
Heat capacity at 298.15 K (cal/mol K): 31.903
Atomization energy at 0 K (kcal/mol): -1630.4716949161
Atomization energy at 298.15 K (kcal/mol): -1639.992888973
Atomization enthalpy at 298.15 K (kcal/mol): -1649.475177472
Atomization free energy at 298.15 K (kcal/mol): -1515.068397253