Molecule SMILES: C(C#N)N=C(C=O)N
Rotational constants A, B, C (GHz): 5.09196, 1.18824, 1.03069
Dipole moment mu (Debye): 2.0321
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1065.5828
Zero-point vibrational energy (Hartree): 0.094768
Internal energy at 0 K (Hartree): -394.804191
Internal energy at 298.15 K (Hartree): -394.796091
Enthalpy at 298.15 K (Hartree): -394.795147
Free energy at 298.15 K (Hartree): -394.837277
Heat capacity at 298.15 K (cal/mol K): 28.057
Atomization energy at 0 K (kcal/mol): -1317.502836184
Atomization energy at 298.15 K (kcal/mol): -1323.973708992
Atomization enthalpy at 298.15 K (kcal/mol): -1331.085268489
Atomization free energy at 298.15 K (kcal/mol): -1230.639902859