Molecule SMILES: C(C(C=O)(C#N)C#N)O
Rotational constants A, B, C (GHz): 1.61818, 1.47615, 1.35778
Dipole moment mu (Debye): 2.303
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.3017
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1077.9531
Zero-point vibrational energy (Hartree): 0.086276
Internal energy at 0 K (Hartree): -452.749938
Internal energy at 298.15 K (Hartree): -452.740505
Enthalpy at 298.15 K (Hartree): -452.739561
Free energy at 298.15 K (Hartree): -452.784921
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1391.8814779541
Atomization energy at 298.15 K (kcal/mol): -1397.516508774
Atomization enthalpy at 298.15 K (kcal/mol): -1404.627440762
Atomization free energy at 298.15 K (kcal/mol): -1303.81937493