Molecule SMILES: c1c(noc1NC=O)O
Rotational constants A, B, C (GHz): 5.90554, 0.95847, 0.82463
Dipole moment mu (Debye): 4.7191
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1271.7471
Zero-point vibrational energy (Hartree): 0.089446
Internal energy at 0 K (Hartree): -489.895572
Internal energy at 298.15 K (Hartree): -489.887854
Enthalpy at 298.15 K (Hartree): -489.886909
Free energy at 298.15 K (Hartree): -489.928838
Heat capacity at 298.15 K (cal/mol K): 27.807
Atomization energy at 0 K (kcal/mol): -1346.592270897
Atomization energy at 298.15 K (kcal/mol): -1353.302852143
Atomization enthalpy at 298.15 K (kcal/mol): -1360.413156622
Atomization free energy at 298.15 K (kcal/mol): -1257.196711248