Molecule SMILES: CCN(C=O)C(=N)C#N
Rotational constants A, B, C (GHz): 2.48845, 1.36906, 0.94944
Dipole moment mu (Debye): 5.0287
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1213.0978
Zero-point vibrational energy (Hartree): 0.123696
Internal energy at 0 K (Hartree): -434.100848
Internal energy at 298.15 K (Hartree): -434.091581
Enthalpy at 298.15 K (Hartree): -434.090637
Free energy at 298.15 K (Hartree): -434.135595
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1599.467102735
Atomization energy at 298.15 K (kcal/mol): -1607.871958281
Atomization enthalpy at 298.15 K (kcal/mol): -1616.761878284
Atomization free energy at 298.15 K (kcal/mol): -1491.148381682