Molecule SMILES: COC(=N)NC(=N)CN
Rotational constants A, B, C (GHz): 4.11386, 0.81088, 0.69627
Dipole moment mu (Debye): 4.3812
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1624.4188
Zero-point vibrational energy (Hartree): 0.15946
Internal energy at 0 K (Hartree): -452.523456
Internal energy at 298.15 K (Hartree): -452.513088
Enthalpy at 298.15 K (Hartree): -452.512144
Free energy at 298.15 K (Hartree): -452.56031
Heat capacity at 298.15 K (cal/mol K): 36.241
Atomization energy at 0 K (kcal/mol): -1715.368015035
Atomization energy at 298.15 K (kcal/mol): -1725.747013895
Atomization enthalpy at 298.15 K (kcal/mol): -1736.415921913
Atomization free energy at 298.15 K (kcal/mol): -1588.006905868