Molecule SMILES: NC1=C(O)OC(=N)O1
Rotational constants A, B, C (GHz): 3.54503, 1.97955, 1.27986
Dipole moment mu (Debye): 2.663
Isotropic polarizability alpha (Bohr^3): 54.43
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 866.3575
Zero-point vibrational energy (Hartree): 0.083302
Internal energy at 0 K (Hartree): -451.80177
Internal energy at 298.15 K (Hartree): -451.794347
Enthalpy at 298.15 K (Hartree): -451.793403
Free energy at 298.15 K (Hartree): -451.833462
Heat capacity at 298.15 K (cal/mol K): 26.88
Atomization energy at 0 K (kcal/mol): -1191.578722627
Atomization energy at 298.15 K (kcal/mol): -1197.585238775
Atomization enthalpy at 298.15 K (kcal/mol): -1204.103802267
Atomization free energy at 298.15 K (kcal/mol): -1110.322582217