Molecule SMILES: CC(CCO)OCC#N
Rotational constants A, B, C (GHz): 2.17346, 0.81363, 0.61931
Dipole moment mu (Debye): 4.0243
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1767.4121
Zero-point vibrational energy (Hartree): 0.168019
Internal energy at 0 K (Hartree): -440.281487
Internal energy at 298.15 K (Hartree): -440.270612
Enthalpy at 298.15 K (Hartree): -440.269668
Free energy at 298.15 K (Hartree): -440.319076
Heat capacity at 298.15 K (cal/mol K): 37.291
Atomization energy at 0 K (kcal/mol): -1873.0095709971
Atomization energy at 298.15 K (kcal/mol): -1883.9602305561
Atomization enthalpy at 298.15 K (kcal/mol): -1895.2221345791
Atomization free energy at 298.15 K (kcal/mol): -1740.092497144