Molecule SMILES: CC(O)C(C)C(O)C#N
Rotational constants A, B, C (GHz): 2.70513, 1.0926, 0.81868
Dipole moment mu (Debye): 5.6914
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1393.4284
Zero-point vibrational energy (Hartree): 0.168758
Internal energy at 0 K (Hartree): -440.297778
Internal energy at 298.15 K (Hartree): -440.287485
Enthalpy at 298.15 K (Hartree): -440.286541
Free energy at 298.15 K (Hartree): -440.333069
Heat capacity at 298.15 K (cal/mol K): 37.828
Atomization energy at 0 K (kcal/mol): -1883.2323201161
Atomization energy at 298.15 K (kcal/mol): -1894.5481899131
Atomization enthalpy at 298.15 K (kcal/mol): -1905.810093936
Atomization free energy at 298.15 K (kcal/mol): -1748.8732305811