Molecule SMILES: CCCC(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.59051, 0.97868, 0.84261
Dipole moment mu (Debye): 2.6815
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2895
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1464.378
Zero-point vibrational energy (Hartree): 0.168754
Internal energy at 0 K (Hartree): -440.300483
Internal energy at 298.15 K (Hartree): -440.289964
Enthalpy at 298.15 K (Hartree): -440.28902
Free energy at 298.15 K (Hartree): -440.336186
Heat capacity at 298.15 K (cal/mol K): 37.876
Atomization energy at 0 K (kcal/mol): -1884.9297319611
Atomization energy at 298.15 K (kcal/mol): -1896.103784724
Atomization enthalpy at 298.15 K (kcal/mol): -1907.365688747
Atomization free energy at 298.15 K (kcal/mol): -1750.829176134