Molecule SMILES: C(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 8.71899, 2.49294, 1.93864
Dipole moment mu (Debye): 1.4415
Isotropic polarizability alpha (Bohr^3): 38.68
HOMO energy (Hartree): -0.2978
LUMO energy (Hartree): -0.1503
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 551.5682
Zero-point vibrational energy (Hartree): 0.035739
Internal energy at 0 K (Hartree): -320.029854
Internal energy at 298.15 K (Hartree): -320.024005
Enthalpy at 298.15 K (Hartree): -320.023061
Free energy at 298.15 K (Hartree): -320.059734
Heat capacity at 298.15 K (cal/mol K): 18.042
Atomization energy at 0 K (kcal/mol): -800.855851214
Atomization energy at 298.15 K (kcal/mol): -803.407302808
Atomization enthalpy at 298.15 K (kcal/mol): -806.962141293
Atomization free energy at 298.15 K (kcal/mol): -757.337474555