Molecule SMILES: C1CN1c2n[nH]c(=O)o2
Rotational constants A, B, C (GHz): 5.15021, 1.10203, 0.94822
Dipole moment mu (Debye): 3.9825
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1171.4835
Zero-point vibrational energy (Hartree): 0.102159
Internal energy at 0 K (Hartree): -470.010863
Internal energy at 298.15 K (Hartree): -470.003365
Enthalpy at 298.15 K (Hartree): -470.002421
Free energy at 298.15 K (Hartree): -470.043525
Heat capacity at 298.15 K (cal/mol K): 27.092
Atomization energy at 0 K (kcal/mol): -1406.667472521
Atomization energy at 298.15 K (kcal/mol): -1414.404658491
Atomization enthalpy at 298.15 K (kcal/mol): -1422.108586484
Atomization free energy at 298.15 K (kcal/mol): -1310.155333303