Molecule SMILES: CC(=O)C(C#N)(C#N)O
Rotational constants A, B, C (GHz): 1.87241, 1.59622, 1.25616
Dipole moment mu (Debye): 4.4018
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1057.02
Zero-point vibrational energy (Hartree): 0.085024
Internal energy at 0 K (Hartree): -452.759352
Internal energy at 298.15 K (Hartree): -452.749739
Enthalpy at 298.15 K (Hartree): -452.748795
Free energy at 298.15 K (Hartree): -452.794512
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1397.7888476801
Atomization energy at 298.15 K (kcal/mol): -1403.31092688
Atomization enthalpy at 298.15 K (kcal/mol): -1410.421858868
Atomization free energy at 298.15 K (kcal/mol): -1309.837813749