Molecule SMILES: C(CCOCC#N)CO
Rotational constants A, B, C (GHz): 10.24129, 0.40357, 0.39302
Dipole moment mu (Debye): 3.9825
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 2620.3564
Zero-point vibrational energy (Hartree): 0.168548
Internal energy at 0 K (Hartree): -440.277481
Internal energy at 298.15 K (Hartree): -440.26656
Enthalpy at 298.15 K (Hartree): -440.265615
Free energy at 298.15 K (Hartree): -440.315358
Heat capacity at 298.15 K (cal/mol K): 36.444
Atomization energy at 0 K (kcal/mol): -1870.4957699431
Atomization energy at 298.15 K (kcal/mol): -1881.417564088
Atomization enthalpy at 298.15 K (kcal/mol): -1892.678840602
Atomization free energy at 298.15 K (kcal/mol): -1737.759418682