Molecule SMILES: CCC(CO)(CO)C#N
Rotational constants A, B, C (GHz): 1.69085, 1.50437, 1.05453
Dipole moment mu (Debye): 2.119
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1248.5821
Zero-point vibrational energy (Hartree): 0.168901
Internal energy at 0 K (Hartree): -440.292453
Internal energy at 298.15 K (Hartree): -440.281677
Enthalpy at 298.15 K (Hartree): -440.280733
Free energy at 298.15 K (Hartree): -440.328942
Heat capacity at 298.15 K (cal/mol K): 38.232
Atomization energy at 0 K (kcal/mol): -1879.8908346911
Atomization energy at 298.15 K (kcal/mol): -1890.903617641
Atomization enthalpy at 298.15 K (kcal/mol): -1902.1655216641
Atomization free energy at 298.15 K (kcal/mol): -1746.283500938