Molecule SMILES: N=C1COCOC(=N)N1
Rotational constants A, B, C (GHz): 2.46144, 1.72781, 1.10001
Dipole moment mu (Debye): 1.6861
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1062.9082
Zero-point vibrational energy (Hartree): 0.126737
Internal energy at 0 K (Hartree): -471.214068
Internal energy at 298.15 K (Hartree): -471.206308
Enthalpy at 298.15 K (Hartree): -471.205363
Free energy at 298.15 K (Hartree): -471.246815
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1533.837818952
Atomization energy at 298.15 K (kcal/mol): -1543.187703052
Atomization enthalpy at 298.15 K (kcal/mol): -1552.076995546
Atomization free energy at 298.15 K (kcal/mol): -1424.0080562271