Molecule SMILES: c1c2c(n[nH]1)COC=N2
Rotational constants A, B, C (GHz): 3.86396, 1.63843, 1.15889
Dipole moment mu (Debye): 1.5113
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 963.5205
Zero-point vibrational energy (Hartree): 0.105268
Internal energy at 0 K (Hartree): -432.89361
Internal energy at 298.15 K (Hartree): -432.887027
Enthalpy at 298.15 K (Hartree): -432.886083
Free energy at 298.15 K (Hartree): -432.925906
Heat capacity at 298.15 K (cal/mol K): 24.745
Atomization energy at 0 K (kcal/mol): -1469.7660125071
Atomization energy at 298.15 K (kcal/mol): -1478.0779967211
Atomization enthalpy at 298.15 K (kcal/mol): -1485.781924714
Atomization free energy at 298.15 K (kcal/mol): -1373.280228667