Molecule SMILES: OCC1(C#N)C2COC12
Rotational constants A, B, C (GHz): 2.46057, 1.50583, 1.10838
Dipole moment mu (Debye): 4.5167
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1089.3274
Zero-point vibrational energy (Hartree): 0.123921
Internal energy at 0 K (Hartree): -437.837695
Internal energy at 298.15 K (Hartree): -437.829374
Enthalpy at 298.15 K (Hartree): -437.828429
Free energy at 298.15 K (Hartree): -437.871167
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1595.211336697
Atomization energy at 298.15 K (kcal/mol): -1604.210443266
Atomization enthalpy at 298.15 K (kcal/mol): -1613.09973576
Atomization free energy at 298.15 K (kcal/mol): -1486.4527318351