Molecule SMILES: CN(CC#N)C(=N)C=O
Rotational constants A, B, C (GHz): 3.21337, 1.00139, 0.87303
Dipole moment mu (Debye): 4.8299
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1311.6187
Zero-point vibrational energy (Hartree): 0.12296
Internal energy at 0 K (Hartree): -434.073312
Internal energy at 298.15 K (Hartree): -434.063785
Enthalpy at 298.15 K (Hartree): -434.062841
Free energy at 298.15 K (Hartree): -434.108649
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1582.188014911
Atomization energy at 298.15 K (kcal/mol): -1590.429718117
Atomization enthalpy at 298.15 K (kcal/mol): -1599.31963812
Atomization free energy at 298.15 K (kcal/mol): -1474.239524168