Molecule SMILES: C1C2OC2C2=NNN=C12
Rotational constants A, B, C (GHz): 4.10586, 1.62003, 1.26155
Dipole moment mu (Debye): 1.7538
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 923.9795
Zero-point vibrational energy (Hartree): 0.104827
Internal energy at 0 K (Hartree): -432.846805
Internal energy at 298.15 K (Hartree): -432.840767
Enthalpy at 298.15 K (Hartree): -432.839823
Free energy at 298.15 K (Hartree): -432.877158
Heat capacity at 298.15 K (cal/mol K): 24.044
Atomization energy at 0 K (kcal/mol): -1440.3954537621
Atomization energy at 298.15 K (kcal/mol): -1449.049430381
Atomization enthalpy at 298.15 K (kcal/mol): -1456.753358374
Atomization free energy at 298.15 K (kcal/mol): -1342.6904199351