Molecule SMILES: CC1OC(OC1C)C#N
Rotational constants A, B, C (GHz): 2.94962, 1.2673, 1.02972
Dipole moment mu (Debye): 4.2514
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1193.2836
Zero-point vibrational energy (Hartree): 0.146864
Internal energy at 0 K (Hartree): -439.102525
Internal energy at 298.15 K (Hartree): -439.093591
Enthalpy at 298.15 K (Hartree): -439.092647
Free energy at 298.15 K (Hartree): -439.136592
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1761.0519252531
Atomization energy at 298.15 K (kcal/mol): -1771.4434742931
Atomization enthalpy at 298.15 K (kcal/mol): -1781.519386306
Atomization free energy at 298.15 K (kcal/mol): -1639.295726474