Molecule SMILES: OC(CNCC#N)C=O
Rotational constants A, B, C (GHz): 4.06583, 0.66612, 0.61289
Dipole moment mu (Debye): 3.6302
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1732.279
Zero-point vibrational energy (Hartree): 0.133434
Internal energy at 0 K (Hartree): -455.137935
Internal energy at 298.15 K (Hartree): -455.127814
Enthalpy at 298.15 K (Hartree): -455.12687
Free energy at 298.15 K (Hartree): -455.174834
Heat capacity at 298.15 K (cal/mol K): 34.269
Atomization energy at 0 K (kcal/mol): -1634.6678475991
Atomization energy at 298.15 K (kcal/mol): -1643.4253632031
Atomization enthalpy at 298.15 K (kcal/mol): -1652.908279211
Atomization free energy at 298.15 K (kcal/mol): -1521.066128275