Molecule SMILES: OCC1(C#N)C2CC1O2
Rotational constants A, B, C (GHz): 2.45973, 1.65315, 1.15835
Dipole moment mu (Debye): 4.069
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1047.1772
Zero-point vibrational energy (Hartree): 0.12373
Internal energy at 0 K (Hartree): -437.810389
Internal energy at 298.15 K (Hartree): -437.80237
Enthalpy at 298.15 K (Hartree): -437.801426
Free energy at 298.15 K (Hartree): -437.843122
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1578.076575943
Atomization energy at 298.15 K (kcal/mol): -1587.26519023
Atomization enthalpy at 298.15 K (kcal/mol): -1596.155110233
Atomization free energy at 298.15 K (kcal/mol): -1468.85424193