Molecule SMILES: CCC(O)C(O)C#N
Rotational constants A, B, C (GHz): 3.65373, 1.25329, 0.99407
Dipole moment mu (Debye): 3.967
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1163.0035
Zero-point vibrational energy (Hartree): 0.139777
Internal energy at 0 K (Hartree): -401.005303
Internal energy at 298.15 K (Hartree): -400.995805
Enthalpy at 298.15 K (Hartree): -400.994861
Free energy at 298.15 K (Hartree): -401.039565
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1603.8922962031
Atomization energy at 298.15 K (kcal/mol): -1613.040749914
Atomization enthalpy at 298.15 K (kcal/mol): -1622.524293431
Atomization free energy at 298.15 K (kcal/mol): -1491.385580084