Molecule SMILES: c1c2c(c[nH]1)ocn2
Rotational constants A, B, C (GHz): 5.49493, 2.24436, 1.5935
Dipole moment mu (Debye): 2.8579
Isotropic polarizability alpha (Bohr^3): 61.47
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 718.6025
Zero-point vibrational energy (Hartree): 0.087943
Internal energy at 0 K (Hartree): -377.553237
Internal energy at 298.15 K (Hartree): -377.547906
Enthalpy at 298.15 K (Hartree): -377.546962
Free energy at 298.15 K (Hartree): -377.58242
Heat capacity at 298.15 K (cal/mol K): 21.312
Atomization energy at 0 K (kcal/mol): -1308.9737338561
Atomization energy at 298.15 K (kcal/mol): -1316.29425385
Atomization enthalpy at 298.15 K (kcal/mol): -1322.812817342
Atomization free energy at 298.15 K (kcal/mol): -1226.655220709