Molecule SMILES: C1c2c(onc2N)CO1
Rotational constants A, B, C (GHz): 3.33365, 1.51129, 1.05505
Dipole moment mu (Debye): 2.5518
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1063.7042
Zero-point vibrational energy (Hartree): 0.114859
Internal energy at 0 K (Hartree): -453.921002
Internal energy at 298.15 K (Hartree): -453.913657
Enthalpy at 298.15 K (Hartree): -453.912712
Free energy at 298.15 K (Hartree): -453.953001
Heat capacity at 298.15 K (cal/mol K): 27.527
Atomization energy at 0 K (kcal/mol): -1498.883057616
Atomization energy at 298.15 K (kcal/mol): -1507.605432716
Atomization enthalpy at 298.15 K (kcal/mol): -1515.901729205
Atomization free energy at 298.15 K (kcal/mol): -1395.577505964