Molecule SMILES: C(=O)Oc1c(nno1)O
Rotational constants A, B, C (GHz): 3.58645, 1.14412, 0.8823
Dipole moment mu (Debye): 1.9669
Isotropic polarizability alpha (Bohr^3): 57.14
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1173.1474
Zero-point vibrational energy (Hartree): 0.06341
Internal energy at 0 K (Hartree): -525.794711
Internal energy at 298.15 K (Hartree): -525.7869
Enthalpy at 298.15 K (Hartree): -525.785956
Free energy at 298.15 K (Hartree): -525.828344
Heat capacity at 298.15 K (cal/mol K): 26.64
Atomization energy at 0 K (kcal/mol): -1146.9678527991
Atomization energy at 298.15 K (kcal/mol): -1151.842342711
Atomization enthalpy at 298.15 K (kcal/mol): -1157.767282689
Atomization free energy at 298.15 K (kcal/mol): -1070.9175270531