Molecule SMILES: c1c(c2c([nH]1)ocn2)O
Rotational constants A, B, C (GHz): 3.41995, 1.68057, 1.12684
Dipole moment mu (Debye): 2.3385
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 969.2465
Zero-point vibrational energy (Hartree): 0.091318
Internal energy at 0 K (Hartree): -452.765963
Internal energy at 298.15 K (Hartree): -452.758815
Enthalpy at 298.15 K (Hartree): -452.75787
Free energy at 298.15 K (Hartree): -452.797468
Heat capacity at 298.15 K (cal/mol K): 26.839
Atomization energy at 0 K (kcal/mol): -1401.937309679
Atomization energy at 298.15 K (kcal/mol): -1409.006198564
Atomization enthalpy at 298.15 K (kcal/mol): -1416.116503043
Atomization free energy at 298.15 K (kcal/mol): -1311.692730353