Molecule SMILES: C(c1c(nno1)C=O)O
Rotational constants A, B, C (GHz): 1.99251, 1.74602, 0.9454
Dipole moment mu (Debye): 4.8737
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1129.7747
Zero-point vibrational energy (Hartree): 0.087107
Internal energy at 0 K (Hartree): -489.857836
Internal energy at 298.15 K (Hartree): -489.849546
Enthalpy at 298.15 K (Hartree): -489.848601
Free energy at 298.15 K (Hartree): -489.891361
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1322.9125912731
Atomization energy at 298.15 K (kcal/mol): -1329.264237371
Atomization enthalpy at 298.15 K (kcal/mol): -1336.3745418501
Atomization free energy at 298.15 K (kcal/mol): -1233.679556455