Molecule SMILES: O=C1NN=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.48536, 1.69509, 1.27071
Dipole moment mu (Debye): 3.659
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 934.4447
Zero-point vibrational energy (Hartree): 0.103279
Internal energy at 0 K (Hartree): -432.834584
Internal energy at 298.15 K (Hartree): -432.82796
Enthalpy at 298.15 K (Hartree): -432.827016
Free energy at 298.15 K (Hartree): -432.865698
Heat capacity at 298.15 K (cal/mol K): 25.636
Atomization energy at 0 K (kcal/mol): -1432.726666273
Atomization energy at 298.15 K (kcal/mol): -1441.0129226181
Atomization enthalpy at 298.15 K (kcal/mol): -1448.716850611
Atomization free energy at 298.15 K (kcal/mol): -1335.499166795