Molecule SMILES: c1c(=O)onc(n1)O
Rotational constants A, B, C (GHz): 5.87716, 1.69768, 1.31719
Dipole moment mu (Debye): 2.4159
Isotropic polarizability alpha (Bohr^3): 51.9
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.1133
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 811.8209
Zero-point vibrational energy (Hartree): 0.060622
Internal energy at 0 K (Hartree): -450.588878
Internal energy at 298.15 K (Hartree): -450.582814
Enthalpy at 298.15 K (Hartree): -450.58187
Free energy at 298.15 K (Hartree): -450.619329
Heat capacity at 298.15 K (cal/mol K): 22.169
Atomization energy at 0 K (kcal/mol): -1058.3296965131
Atomization energy at 298.15 K (kcal/mol): -1063.411891904
Atomization enthalpy at 298.15 K (kcal/mol): -1068.744463386
Atomization free energy at 298.15 K (kcal/mol): -989.665779206