Molecule SMILES: CCC(O)C(CO)C#N
Rotational constants A, B, C (GHz): 2.61841, 0.95078, 0.82836
Dipole moment mu (Debye): 2.4212
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1477.5079
Zero-point vibrational energy (Hartree): 0.168774
Internal energy at 0 K (Hartree): -440.299081
Internal energy at 298.15 K (Hartree): -440.288349
Enthalpy at 298.15 K (Hartree): -440.287405
Free energy at 298.15 K (Hartree): -440.335235
Heat capacity at 298.15 K (cal/mol K): 37.922
Atomization energy at 0 K (kcal/mol): -1884.0499643431
Atomization energy at 298.15 K (kcal/mol): -1895.090357689
Atomization enthalpy at 298.15 K (kcal/mol): -1906.352261712
Atomization free energy at 298.15 K (kcal/mol): -1750.232415075