Molecule SMILES: CC(=O)C(=N)OCC#N
Rotational constants A, B, C (GHz): 3.69354, 0.91911, 0.81555
Dipole moment mu (Debye): 2.7629
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1382.0354
Zero-point vibrational energy (Hartree): 0.109912
Internal energy at 0 K (Hartree): -453.963805
Internal energy at 298.15 K (Hartree): -453.954336
Enthalpy at 298.15 K (Hartree): -453.953392
Free energy at 298.15 K (Hartree): -453.999549
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1525.742325343
Atomization energy at 298.15 K (kcal/mol): -1533.131871327
Atomization enthalpy at 298.15 K (kcal/mol): -1541.428795325
Atomization free energy at 298.15 K (kcal/mol): -1424.7867948961