Molecule SMILES: c1[nH]nc(n1)OC(=N)N
Rotational constants A, B, C (GHz): 4.96768, 1.02915, 1.00961
Dipole moment mu (Debye): 1.2189
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1175.1302
Zero-point vibrational energy (Hartree): 0.103255
Internal energy at 0 K (Hartree): -466.210481
Internal energy at 298.15 K (Hartree): -466.202697
Enthalpy at 298.15 K (Hartree): -466.201753
Free energy at 298.15 K (Hartree): -466.243816
Heat capacity at 298.15 K (cal/mol K): 28.333
Atomization energy at 0 K (kcal/mol): -1371.054454244
Atomization energy at 298.15 K (kcal/mol): -1378.611545131
Atomization enthalpy at 298.15 K (kcal/mol): -1386.315473124
Atomization free energy at 298.15 K (kcal/mol): -1274.604438417