Molecule SMILES: CNC1=C(O)OC(=N)O1
Rotational constants A, B, C (GHz): 2.47738, 1.42082, 0.94909
Dipole moment mu (Debye): 2.9041
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1196.0192
Zero-point vibrational energy (Hartree): 0.111311
Internal energy at 0 K (Hartree): -491.082848
Internal energy at 298.15 K (Hartree): -491.073911
Enthalpy at 298.15 K (Hartree): -491.072966
Free energy at 298.15 K (Hartree): -491.117081
Heat capacity at 298.15 K (cal/mol K): 31.61
Atomization energy at 0 K (kcal/mol): -1463.7670264671
Atomization energy at 298.15 K (kcal/mol): -1471.48977973
Atomization enthalpy at 298.15 K (kcal/mol): -1479.786076219
Atomization free energy at 298.15 K (kcal/mol): -1361.607306249