Molecule SMILES: COC(=N)N1C=NN=N1
Rotational constants A, B, C (GHz): 4.66042, 1.12543, 0.92999
Dipole moment mu (Debye): 4.4599
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1189.2303
Zero-point vibrational energy (Hartree): 0.101416
Internal energy at 0 K (Hartree): -466.158091
Internal energy at 298.15 K (Hartree): -466.150196
Enthalpy at 298.15 K (Hartree): -466.149252
Free energy at 298.15 K (Hartree): -466.191597
Heat capacity at 298.15 K (cal/mol K): 27.356
Atomization energy at 0 K (kcal/mol): -1338.179257734
Atomization energy at 298.15 K (kcal/mol): -1345.666695122
Atomization enthalpy at 298.15 K (kcal/mol): -1353.370623115
Atomization free energy at 298.15 K (kcal/mol): -1241.836545946