Molecule SMILES: c1c(n(c(n1)O)C=O)N
Rotational constants A, B, C (GHz): 2.50271, 1.80042, 1.05307
Dipole moment mu (Debye): 4.738
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1044.0188
Zero-point vibrational energy (Hartree): 0.102226
Internal energy at 0 K (Hartree): -470.058581
Internal energy at 298.15 K (Hartree): -470.050613
Enthalpy at 298.15 K (Hartree): -470.049669
Free energy at 298.15 K (Hartree): -470.092119
Heat capacity at 298.15 K (cal/mol K): 28.729
Atomization energy at 0 K (kcal/mol): -1436.610946983
Atomization energy at 298.15 K (kcal/mol): -1444.053203723
Atomization enthalpy at 298.15 K (kcal/mol): -1451.757131716
Atomization free energy at 298.15 K (kcal/mol): -1340.648505649