Molecule SMILES: OC12CC1(C#N)C1OC21
Rotational constants A, B, C (GHz): 2.48622, 1.68362, 1.35993
Dipole moment mu (Debye): 4.5748
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 954.0427
Zero-point vibrational energy (Hartree): 0.100451
Internal energy at 0 K (Hartree): -436.632185
Internal energy at 298.15 K (Hartree): -436.62484
Enthalpy at 298.15 K (Hartree): -436.623896
Free energy at 298.15 K (Hartree): -436.663979
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1466.594582021
Atomization energy at 298.15 K (kcal/mol): -1474.4290318861
Atomization enthalpy at 298.15 K (kcal/mol): -1482.132959879
Atomization free energy at 298.15 K (kcal/mol): -1370.153978829