Molecule SMILES: COCC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.51307, 1.2892, 1.01365
Dipole moment mu (Debye): 3.2708
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1226.4988
Zero-point vibrational energy (Hartree): 0.145981
Internal energy at 0 K (Hartree): -439.058977
Internal energy at 298.15 K (Hartree): -439.049359
Enthalpy at 298.15 K (Hartree): -439.048415
Free energy at 298.15 K (Hartree): -439.094719
Heat capacity at 298.15 K (cal/mol K): 33.02
Atomization energy at 0 K (kcal/mol): -1733.7251633211
Atomization energy at 298.15 K (kcal/mol): -1743.6874962051
Atomization enthalpy at 298.15 K (kcal/mol): -1753.763408218
Atomization free energy at 298.15 K (kcal/mol): -1613.020042117