Molecule SMILES: OCCC(O)(C=O)C#N
Rotational constants A, B, C (GHz): 2.14334, 1.27404, 1.07094
Dipole moment mu (Debye): 4.5841
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1182.5608
Zero-point vibrational energy (Hartree): 0.121345
Internal energy at 0 K (Hartree): -475.029009
Internal energy at 298.15 K (Hartree): -475.019383
Enthalpy at 298.15 K (Hartree): -475.018438
Free energy at 298.15 K (Hartree): -475.063977
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -1578.5867407601
Atomization energy at 298.15 K (kcal/mol): -1586.766320575
Atomization enthalpy at 298.15 K (kcal/mol): -1595.6556130691
Atomization free energy at 298.15 K (kcal/mol): -1470.5108656901