Molecule SMILES: CC1OC2COC12C#N
Rotational constants A, B, C (GHz): 2.36688, 1.61518, 1.30801
Dipole moment mu (Debye): 3.0011
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1023.0985
Zero-point vibrational energy (Hartree): 0.123541
Internal energy at 0 K (Hartree): -437.853767
Internal energy at 298.15 K (Hartree): -437.845756
Enthalpy at 298.15 K (Hartree): -437.844812
Free energy at 298.15 K (Hartree): -437.886425
Heat capacity at 298.15 K (cal/mol K): 29.639
Atomization energy at 0 K (kcal/mol): -1605.2966613451
Atomization energy at 298.15 K (kcal/mol): -1614.4902957041
Atomization enthalpy at 298.15 K (kcal/mol): -1623.380215707
Atomization free energy at 298.15 K (kcal/mol): -1496.027264157