Molecule SMILES: CN1C2C(O)C1C2=NO
Rotational constants A, B, C (GHz): 2.80664, 1.29876, 1.04363
Dipole moment mu (Debye): 1.6037
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1159.5775
Zero-point vibrational energy (Hartree): 0.134575
Internal energy at 0 K (Hartree): -455.008826
Internal energy at 298.15 K (Hartree): -455.000444
Enthalpy at 298.15 K (Hartree): -454.9995
Free energy at 298.15 K (Hartree): -455.041589
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1553.6507881181
Atomization energy at 298.15 K (kcal/mol): -1563.499541873
Atomization enthalpy at 298.15 K (kcal/mol): -1572.982457881
Atomization free energy at 298.15 K (kcal/mol): -1437.45369157