Molecule SMILES: COC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 7.17569, 1.41144, 1.18835
Dipole moment mu (Debye): 3.3711
Isotropic polarizability alpha (Bohr^3): 54.08
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 939.8479
Zero-point vibrational energy (Hartree): 0.083469
Internal energy at 0 K (Hartree): -451.774488
Internal energy at 298.15 K (Hartree): -451.767536
Enthalpy at 298.15 K (Hartree): -451.766592
Free energy at 298.15 K (Hartree): -451.805982
Heat capacity at 298.15 K (cal/mol K): 24.399
Atomization energy at 0 K (kcal/mol): -1174.4590220891
Atomization energy at 298.15 K (kcal/mol): -1180.761094976
Atomization enthalpy at 298.15 K (kcal/mol): -1187.279658468
Atomization free energy at 298.15 K (kcal/mol): -1093.078634897