Molecule SMILES: OC(CC#N)C=O
Rotational constants A, B, C (GHz): 8.22326, 1.39293, 1.24948
Dipole moment mu (Debye): 4.1242
Isotropic polarizability alpha (Bohr^3): 51.87
HOMO energy (Hartree): -0.2981
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 873.592
Zero-point vibrational energy (Hartree): 0.088306
Internal energy at 0 K (Hartree): -360.529992
Internal energy at 298.15 K (Hartree): -360.522703
Enthalpy at 298.15 K (Hartree): -360.521759
Free energy at 298.15 K (Hartree): -360.561849
Heat capacity at 298.15 K (cal/mol K): 24.692
Atomization energy at 0 K (kcal/mol): -1210.16365668
Atomization energy at 298.15 K (kcal/mol): -1216.254886543
Atomization enthalpy at 298.15 K (kcal/mol): -1222.774077544
Atomization free energy at 298.15 K (kcal/mol): -1132.016823365