Molecule SMILES: c1c(nnc(n1)O)C=O
Rotational constants A, B, C (GHz): 5.50464, 1.07899, 0.90216
Dipole moment mu (Debye): 2.5816
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0933
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1159.9142
Zero-point vibrational energy (Hartree): 0.078381
Internal energy at 0 K (Hartree): -468.831199
Internal energy at 298.15 K (Hartree): -468.824231
Enthalpy at 298.15 K (Hartree): -468.823286
Free energy at 298.15 K (Hartree): -468.863017
Heat capacity at 298.15 K (cal/mol K): 25.299
Atomization energy at 0 K (kcal/mol): -1294.2693154591
Atomization energy at 298.15 K (kcal/mol): -1300.5619757111
Atomization enthalpy at 298.15 K (kcal/mol): -1307.079284185
Atomization free energy at 298.15 K (kcal/mol): -1210.5985204171