Molecule SMILES: CC1=NC(=N)OC(O)=N1
Rotational constants A, B, C (GHz): 2.10366, 1.92398, 1.01115
Dipole moment mu (Debye): 3.152
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1099.773
Zero-point vibrational energy (Hartree): 0.100965
Internal energy at 0 K (Hartree): -470.060508
Internal energy at 298.15 K (Hartree): -470.052671
Enthalpy at 298.15 K (Hartree): -470.051727
Free energy at 298.15 K (Hartree): -470.093242
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1437.8201568261
Atomization energy at 298.15 K (kcal/mol): -1445.344617245
Atomization enthalpy at 298.15 K (kcal/mol): -1453.0485452381
Atomization free energy at 298.15 K (kcal/mol): -1341.353198256