Molecule SMILES: C(C=O)C(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.29752, 1.21739, 0.97048
Dipole moment mu (Debye): 2.1641
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1189.4535
Zero-point vibrational energy (Hartree): 0.085396
Internal energy at 0 K (Hartree): -452.74853
Internal energy at 298.15 K (Hartree): -452.739103
Enthalpy at 298.15 K (Hartree): -452.738159
Free energy at 298.15 K (Hartree): -452.783519
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1390.9979452821
Atomization energy at 298.15 K (kcal/mol): -1396.636741156
Atomization enthalpy at 298.15 K (kcal/mol): -1403.747673144
Atomization free energy at 298.15 K (kcal/mol): -1302.939607312