Molecule SMILES: C(=O)C(=O)C(=N)NC=N
Rotational constants A, B, C (GHz): 3.65102, 0.99136, 0.77966
Dipole moment mu (Debye): 3.5628
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.1286
HOMO-LUMO gap (Hartree): 0.1156
Electronic spatial extent r2 (Bohr^2): 1355.3687
Zero-point vibrational energy (Hartree): 0.099735
Internal energy at 0 K (Hartree): -470.011412
Internal energy at 298.15 K (Hartree): -470.002436
Enthalpy at 298.15 K (Hartree): -470.001492
Free energy at 298.15 K (Hartree): -470.046295
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1407.011974962
Atomization energy at 298.15 K (kcal/mol): -1413.82170263
Atomization enthalpy at 298.15 K (kcal/mol): -1421.525630623
Atomization free energy at 298.15 K (kcal/mol): -1311.893533233