Molecule SMILES: C(=O)C(=O)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.8392, 0.86614, 0.73465
Dipole moment mu (Debye): 3.6746
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.1288
HOMO-LUMO gap (Hartree): 0.1208
Electronic spatial extent r2 (Bohr^2): 1414.3475
Zero-point vibrational energy (Hartree): 0.087081
Internal energy at 0 K (Hartree): -489.907892
Internal energy at 298.15 K (Hartree): -489.898834
Enthalpy at 298.15 K (Hartree): -489.89789
Free energy at 298.15 K (Hartree): -489.943283
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1354.323181777
Atomization energy at 298.15 K (kcal/mol): -1360.192900963
Atomization enthalpy at 298.15 K (kcal/mol): -1367.303832951
Atomization free energy at 298.15 K (kcal/mol): -1266.261078753