Molecule SMILES: C1C2OC3=NNN=C3C12
Rotational constants A, B, C (GHz): 4.19599, 1.66309, 1.29983
Dipole moment mu (Debye): 1.8236
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 908.8819
Zero-point vibrational energy (Hartree): 0.104627
Internal energy at 0 K (Hartree): -432.836791
Internal energy at 298.15 K (Hartree): -432.830678
Enthalpy at 298.15 K (Hartree): -432.829734
Free energy at 298.15 K (Hartree): -432.867127
Heat capacity at 298.15 K (cal/mol K): 24.497
Atomization energy at 0 K (kcal/mol): -1434.111578636
Atomization energy at 298.15 K (kcal/mol): -1442.71849208
Atomization enthalpy at 298.15 K (kcal/mol): -1450.422420073
Atomization free energy at 298.15 K (kcal/mol): -1336.3958771561