Molecule SMILES: CN=C1OC=CN=C1N
Rotational constants A, B, C (GHz): 2.64365, 1.65531, 1.02457
Dipole moment mu (Debye): 0.4701
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1118.4779
Zero-point vibrational energy (Hartree): 0.124869
Internal energy at 0 K (Hartree): -434.098948
Internal energy at 298.15 K (Hartree): -434.090368
Enthalpy at 298.15 K (Hartree): -434.089424
Free energy at 298.15 K (Hartree): -434.132452
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1598.2748356351
Atomization energy at 298.15 K (kcal/mol): -1607.110789864
Atomization enthalpy at 298.15 K (kcal/mol): -1616.000709867
Atomization free energy at 298.15 K (kcal/mol): -1489.176120895