Molecule SMILES: OC12CC1(CC#N)OC2
Rotational constants A, B, C (GHz): 2.88547, 1.31795, 1.07418
Dipole moment mu (Debye): 3.1297
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1118.2728
Zero-point vibrational energy (Hartree): 0.122782
Internal energy at 0 K (Hartree): -437.847221
Internal energy at 298.15 K (Hartree): -437.838692
Enthalpy at 298.15 K (Hartree): -437.837748
Free energy at 298.15 K (Hartree): -437.880832
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -1601.1889874311
Atomization energy at 298.15 K (kcal/mol): -1610.0575721281
Atomization enthalpy at 298.15 K (kcal/mol): -1618.947492131
Atomization free energy at 298.15 K (kcal/mol): -1492.51760632