Molecule SMILES: NC1=CN(C=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.77321, 1.24269, 0.93596
Dipole moment mu (Debye): 6.724
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1158.0114
Zero-point vibrational energy (Hartree): 0.101026
Internal energy at 0 K (Hartree): -470.037305
Internal energy at 298.15 K (Hartree): -470.0292
Enthalpy at 298.15 K (Hartree): -470.028256
Free energy at 298.15 K (Hartree): -470.07007
Heat capacity at 298.15 K (cal/mol K): 29.781
Atomization energy at 0 K (kcal/mol): -1423.260065499
Atomization energy at 298.15 K (kcal/mol): -1430.616353506
Atomization enthalpy at 298.15 K (kcal/mol): -1438.320281499
Atomization free energy at 298.15 K (kcal/mol): -1326.812559708