Molecule SMILES: CC(O)CC(O)CC#N
Rotational constants A, B, C (GHz): 2.60439, 0.89611, 0.69682
Dipole moment mu (Debye): 3.8931
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1592.6916
Zero-point vibrational energy (Hartree): 0.16927
Internal energy at 0 K (Hartree): -440.307697
Internal energy at 298.15 K (Hartree): -440.29754
Enthalpy at 298.15 K (Hartree): -440.296596
Free energy at 298.15 K (Hartree): -440.343229
Heat capacity at 298.15 K (cal/mol K): 37.122
Atomization energy at 0 K (kcal/mol): -1889.4565818871
Atomization energy at 298.15 K (kcal/mol): -1900.857792908
Atomization enthalpy at 298.15 K (kcal/mol): -1912.119696931
Atomization free energy at 298.15 K (kcal/mol): -1755.248722021