Molecule SMILES: CC(O)C(=N)OCC#N
Rotational constants A, B, C (GHz): 3.67022, 0.88973, 0.78051
Dipole moment mu (Debye): 4.0284
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1442.2156
Zero-point vibrational energy (Hartree): 0.133809
Internal energy at 0 K (Hartree): -455.153024
Internal energy at 298.15 K (Hartree): -455.143243
Enthalpy at 298.15 K (Hartree): -455.142299
Free energy at 298.15 K (Hartree): -455.188712
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1644.1363309001
Atomization energy at 298.15 K (kcal/mol): -1653.107199564
Atomization enthalpy at 298.15 K (kcal/mol): -1662.590115572
Atomization free energy at 298.15 K (kcal/mol): -1529.7746981771