Molecule SMILES: OC1C2C3C1OC23C#N
Rotational constants A, B, C (GHz): 4.84428, 1.18601, 1.08366
Dipole moment mu (Debye): 4.7998
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1064.6235
Zero-point vibrational energy (Hartree): 0.100645
Internal energy at 0 K (Hartree): -436.612174
Internal energy at 298.15 K (Hartree): -436.605018
Enthalpy at 298.15 K (Hartree): -436.604074
Free energy at 298.15 K (Hartree): -436.64373
Heat capacity at 298.15 K (cal/mol K): 27.517
Atomization energy at 0 K (kcal/mol): -1454.0374994221
Atomization energy at 298.15 K (kcal/mol): -1461.990548488
Atomization enthalpy at 298.15 K (kcal/mol): -1469.6944764811
Atomization free energy at 298.15 K (kcal/mol): -1357.4475490881