Molecule SMILES: OC1COC11CC1C#N
Rotational constants A, B, C (GHz): 2.64814, 1.32228, 1.10845
Dipole moment mu (Debye): 2.1836
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1118.0652
Zero-point vibrational energy (Hartree): 0.123161
Internal energy at 0 K (Hartree): -437.856742
Internal energy at 298.15 K (Hartree): -437.848217
Enthalpy at 298.15 K (Hartree): -437.847273
Free energy at 298.15 K (Hartree): -437.890415
Heat capacity at 298.15 K (cal/mol K): 31.036
Atomization energy at 0 K (kcal/mol): -1607.1635006201
Atomization energy at 298.15 K (kcal/mol): -1616.034595353
Atomization enthalpy at 298.15 K (kcal/mol): -1624.924515356
Atomization free energy at 298.15 K (kcal/mol): -1498.531025067