Molecule SMILES: COCC(O)C(O)C#N
Rotational constants A, B, C (GHz): 3.71966, 0.8128, 0.69458
Dipole moment mu (Debye): 5.1873
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1582.5501
Zero-point vibrational energy (Hartree): 0.144749
Internal energy at 0 K (Hartree): -476.208303
Internal energy at 298.15 K (Hartree): -476.197831
Enthalpy at 298.15 K (Hartree): -476.196887
Free energy at 298.15 K (Hartree): -476.244454
Heat capacity at 298.15 K (cal/mol K): 36.192
Atomization energy at 0 K (kcal/mol): -1690.7527194921
Atomization energy at 298.15 K (kcal/mol): -1700.178532181
Atomization enthalpy at 298.15 K (kcal/mol): -1710.254444194
Atomization free energy at 298.15 K (kcal/mol): -1570.0482257971