Molecule SMILES: C(=O)C(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.26138, 2.15261, 1.45919
Dipole moment mu (Debye): 2.7843
Isotropic polarizability alpha (Bohr^3): 53.13
HOMO energy (Hartree): -0.3312
LUMO energy (Hartree): -0.1027
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 841.6035
Zero-point vibrational energy (Hartree): 0.057714
Internal energy at 0 K (Hartree): -413.459907
Internal energy at 298.15 K (Hartree): -413.452146
Enthalpy at 298.15 K (Hartree): -413.451201
Free energy at 298.15 K (Hartree): -413.492298
Heat capacity at 298.15 K (cal/mol K): 26.332
Atomization energy at 0 K (kcal/mol): -1114.075086037
Atomization energy at 298.15 K (kcal/mol): -1118.0930261641
Atomization enthalpy at 298.15 K (kcal/mol): -1123.4249701371
Atomization free energy at 298.15 K (kcal/mol): -1046.884559862