Molecule SMILES: COC1=C(C=O)N=NO1
Rotational constants A, B, C (GHz): 2.8234, 1.18095, 0.83706
Dipole moment mu (Debye): 2.8581
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0842
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1271.725
Zero-point vibrational energy (Hartree): 0.086194
Internal energy at 0 K (Hartree): -489.900927
Internal energy at 298.15 K (Hartree): -489.891703
Enthalpy at 298.15 K (Hartree): -489.890759
Free energy at 298.15 K (Hartree): -489.93592
Heat capacity at 298.15 K (cal/mol K): 30.151
Atomization energy at 0 K (kcal/mol): -1349.9525815921
Atomization energy at 298.15 K (kcal/mol): -1355.7181342841
Atomization enthalpy at 298.15 K (kcal/mol): -1362.8290662721
Atomization free energy at 298.15 K (kcal/mol): -1261.6407299861