Molecule SMILES: CC(=NO)C(O)CC#N
Rotational constants A, B, C (GHz): 3.45111, 0.85563, 0.7263
Dipole moment mu (Debye): 5.0012
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1502.3797
Zero-point vibrational energy (Hartree): 0.132947
Internal energy at 0 K (Hartree): -455.117337
Internal energy at 298.15 K (Hartree): -455.10709
Enthalpy at 298.15 K (Hartree): -455.106146
Free energy at 298.15 K (Hartree): -455.153591
Heat capacity at 298.15 K (cal/mol K): 35.688
Atomization energy at 0 K (kcal/mol): -1621.7424172171
Atomization energy at 298.15 K (kcal/mol): -1630.420866687
Atomization enthalpy at 298.15 K (kcal/mol): -1639.903782695
Atomization free energy at 298.15 K (kcal/mol): -1507.735954588