Molecule SMILES: c1c(n(c(n1)N)C=O)O
Rotational constants A, B, C (GHz): 2.55419, 1.76837, 1.04954
Dipole moment mu (Debye): 3.1562
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1044.6313
Zero-point vibrational energy (Hartree): 0.102375
Internal energy at 0 K (Hartree): -470.05659
Internal energy at 298.15 K (Hartree): -470.048848
Enthalpy at 298.15 K (Hartree): -470.047903
Free energy at 298.15 K (Hartree): -470.088758
Heat capacity at 298.15 K (cal/mol K): 28.96
Atomization energy at 0 K (kcal/mol): -1435.361576564
Atomization energy at 298.15 K (kcal/mol): -1442.945650338
Atomization enthalpy at 298.15 K (kcal/mol): -1450.648950822
Atomization free energy at 298.15 K (kcal/mol): -1338.5394479