Molecule SMILES: c1nncn1C(=O)CO
Rotational constants A, B, C (GHz): 4.66683, 1.04198, 0.85637
Dipole moment mu (Debye): 5.0886
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1240.6858
Zero-point vibrational energy (Hartree): 0.100954
Internal energy at 0 K (Hartree): -470.020423
Internal energy at 298.15 K (Hartree): -470.01236
Enthalpy at 298.15 K (Hartree): -470.011416
Free energy at 298.15 K (Hartree): -470.053874
Heat capacity at 298.15 K (cal/mol K): 28.08
Atomization energy at 0 K (kcal/mol): -1412.666458561
Atomization energy at 298.15 K (kcal/mol): -1420.049101946
Atomization enthalpy at 298.15 K (kcal/mol): -1427.753029939
Atomization free energy at 298.15 K (kcal/mol): -1316.649423944