Molecule SMILES: CNc1c(nco1)CO
Rotational constants A, B, C (GHz): 1.98784, 1.72857, 0.96416
Dipole moment mu (Debye): 2.4118
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1195.4787
Zero-point vibrational energy (Hartree): 0.136804
Internal energy at 0 K (Hartree): -455.162468
Internal energy at 298.15 K (Hartree): -455.153596
Enthalpy at 298.15 K (Hartree): -455.152652
Free energy at 298.15 K (Hartree): -455.19662
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1650.062525896
Atomization energy at 298.15 K (kcal/mol): -1659.603800241
Atomization enthalpy at 298.15 K (kcal/mol): -1669.086716249
Atomization free energy at 298.15 K (kcal/mol): -1534.737039349