Molecule SMILES: N=COC1=CN=NN=N1
Rotational constants A, B, C (GHz): 5.78594, 1.0196, 0.86684
Dipole moment mu (Debye): 2.8766
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.1005
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1210.2631
Zero-point vibrational energy (Hartree): 0.076805
Internal energy at 0 K (Hartree): -464.923079
Internal energy at 298.15 K (Hartree): -464.915685
Enthalpy at 298.15 K (Hartree): -464.914741
Free energy at 298.15 K (Hartree): -464.956105
Heat capacity at 298.15 K (cal/mol K): 25.496
Atomization energy at 0 K (kcal/mol): -1191.04973254
Atomization energy at 298.15 K (kcal/mol): -1197.074446449
Atomization enthalpy at 298.15 K (kcal/mol): -1203.592382432
Atomization free energy at 298.15 K (kcal/mol): -1107.776778204