Molecule SMILES: COCC1=NCC(=N)N1
Rotational constants A, B, C (GHz): 5.91148, 0.79117, 0.70704
Dipole moment mu (Debye): 4.6969
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1579.3228
Zero-point vibrational energy (Hartree): 0.147268
Internal energy at 0 K (Hartree): -435.273754
Internal energy at 298.15 K (Hartree): -435.264458
Enthalpy at 298.15 K (Hartree): -435.263514
Free energy at 298.15 K (Hartree): -435.309131
Heat capacity at 298.15 K (cal/mol K): 32.557
Atomization energy at 0 K (kcal/mol): -1707.624553975
Atomization energy at 298.15 K (kcal/mol): -1717.7883172481
Atomization enthalpy at 298.15 K (kcal/mol): -1727.864229261
Atomization free energy at 298.15 K (kcal/mol): -1586.33020182