Molecule SMILES: CCC(CO)C(O)C#N
Rotational constants A, B, C (GHz): 1.69347, 1.24763, 0.90438
Dipole moment mu (Debye): 4.5732
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1391.0215
Zero-point vibrational energy (Hartree): 0.168648
Internal energy at 0 K (Hartree): -440.290631
Internal energy at 298.15 K (Hartree): -440.279766
Enthalpy at 298.15 K (Hartree): -440.278821
Free energy at 298.15 K (Hartree): -440.327008
Heat capacity at 298.15 K (cal/mol K): 38.14
Atomization energy at 0 K (kcal/mol): -1878.7475132931
Atomization energy at 298.15 K (kcal/mol): -1889.704447942
Atomization enthalpy at 298.15 K (kcal/mol): -1900.965724456
Atomization free energy at 298.15 K (kcal/mol): -1745.069898532