Molecule SMILES: c1c(=O)ncc(=O)on1
Rotational constants A, B, C (GHz): 3.06313, 1.57445, 1.20207
Dipole moment mu (Debye): 2.7208
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.1212
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 949.4688
Zero-point vibrational energy (Hartree): 0.064365
Internal energy at 0 K (Hartree): -488.657043
Internal energy at 298.15 K (Hartree): -488.649887
Enthalpy at 298.15 K (Hartree): -488.648942
Free energy at 298.15 K (Hartree): -488.689287
Heat capacity at 298.15 K (cal/mol K): 25.444
Atomization energy at 0 K (kcal/mol): -1197.25579655
Atomization energy at 298.15 K (kcal/mol): -1202.5419323661
Atomization enthalpy at 298.15 K (kcal/mol): -1208.466244835
Atomization free energy at 298.15 K (kcal/mol): -1120.589884475