Molecule SMILES: c1coc2c1onc2N
Rotational constants A, B, C (GHz): 3.47232, 1.68951, 1.13803
Dipole moment mu (Debye): 3.0547
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 972.0855
Zero-point vibrational energy (Hartree): 0.091939
Internal energy at 0 K (Hartree): -452.730621
Internal energy at 298.15 K (Hartree): -452.724097
Enthalpy at 298.15 K (Hartree): -452.723153
Free energy at 298.15 K (Hartree): -452.761399
Heat capacity at 298.15 K (cal/mol K): 25.671
Atomization energy at 0 K (kcal/mol): -1379.759886601
Atomization energy at 298.15 K (kcal/mol): -1387.220341102
Atomization enthalpy at 298.15 K (kcal/mol): -1394.33127309
Atomization free energy at 298.15 K (kcal/mol): -1289.059108232