Molecule SMILES: C(c1nc(no1)O)O
Rotational constants A, B, C (GHz): 6.85559, 1.30002, 1.12643
Dipole moment mu (Debye): 2.378
Isotropic polarizability alpha (Bohr^3): 51.84
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 970.9265
Zero-point vibrational energy (Hartree): 0.084034
Internal energy at 0 K (Hartree): -451.790591
Internal energy at 298.15 K (Hartree): -451.783467
Enthalpy at 298.15 K (Hartree): -451.782523
Free energy at 298.15 K (Hartree): -451.822964
Heat capacity at 298.15 K (cal/mol K): 24.947
Atomization energy at 0 K (kcal/mol): -1184.5637995161
Atomization energy at 298.15 K (kcal/mol): -1190.757940855
Atomization enthalpy at 298.15 K (kcal/mol): -1197.2765043471
Atomization free energy at 298.15 K (kcal/mol): -1103.734992735