Molecule SMILES: COC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 4.97167, 1.51088, 1.20582
Dipole moment mu (Debye): 3.0509
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 958.9639
Zero-point vibrational energy (Hartree): 0.107013
Internal energy at 0 K (Hartree): -415.86571
Internal energy at 298.15 K (Hartree): -415.857977
Enthalpy at 298.15 K (Hartree): -415.857033
Free energy at 298.15 K (Hartree): -415.898164
Heat capacity at 298.15 K (cal/mol K): 27.526
Atomization energy at 0 K (kcal/mol): -1368.034880936
Atomization energy at 298.15 K (kcal/mol): -1375.6246022911
Atomization enthalpy at 298.15 K (kcal/mol): -1383.329157793
Atomization free energy at 298.15 K (kcal/mol): -1274.141964284