Molecule SMILES: N=C1ON=C(O1)C#N
Rotational constants A, B, C (GHz): 7.16725, 1.4419, 1.2004
Dipole moment mu (Debye): 1.8842
Isotropic polarizability alpha (Bohr^3): 53.81
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.0964
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 875.0226
Zero-point vibrational energy (Hartree): 0.048795
Internal energy at 0 K (Hartree): -429.496954
Internal energy at 298.15 K (Hartree): -429.490856
Enthalpy at 298.15 K (Hartree): -429.489912
Free energy at 298.15 K (Hartree): -429.527486
Heat capacity at 298.15 K (cal/mol K): 21.512
Atomization energy at 0 K (kcal/mol): -988.718240616
Atomization energy at 298.15 K (kcal/mol): -992.890547957
Atomization enthalpy at 298.15 K (kcal/mol): -997.630123434
Atomization free energy at 298.15 K (kcal/mol): -926.738549177