Molecule SMILES: CC1=NCCOC(=N)N1
Rotational constants A, B, C (GHz): 2.33138, 1.65762, 1.01881
Dipole moment mu (Debye): 1.4833
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1161.6296
Zero-point vibrational energy (Hartree): 0.14959
Internal energy at 0 K (Hartree): -435.295448
Internal energy at 298.15 K (Hartree): -435.287035
Enthalpy at 298.15 K (Hartree): -435.28609
Free energy at 298.15 K (Hartree): -435.328765
Heat capacity at 298.15 K (cal/mol K): 31.512
Atomization energy at 0 K (kcal/mol): -1721.2377342211
Atomization energy at 298.15 K (kcal/mol): -1731.955587941
Atomization enthalpy at 298.15 K (kcal/mol): -1742.030872445
Atomization free energy at 298.15 K (kcal/mol): -1598.650713526