Molecule SMILES: c1c(=O)nc(on1)O
Rotational constants A, B, C (GHz): 4.07962, 2.05789, 1.36789
Dipole moment mu (Debye): 3.9905
Isotropic polarizability alpha (Bohr^3): 51.6
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 785.6154
Zero-point vibrational energy (Hartree): 0.060624
Internal energy at 0 K (Hartree): -450.597637
Internal energy at 298.15 K (Hartree): -450.591532
Enthalpy at 298.15 K (Hartree): -450.590588
Free energy at 298.15 K (Hartree): -450.628242
Heat capacity at 298.15 K (cal/mol K): 22.099
Atomization energy at 0 K (kcal/mol): -1063.8260478441
Atomization energy at 298.15 K (kcal/mol): -1068.882515366
Atomization enthalpy at 298.15 K (kcal/mol): -1074.215086848
Atomization free energy at 298.15 K (kcal/mol): -995.258766923