Molecule SMILES: CC1(CC#N)OCC1O
Rotational constants A, B, C (GHz): 3.30607, 1.0621, 0.98319
Dipole moment mu (Debye): 6.0362
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1243.9389
Zero-point vibrational energy (Hartree): 0.14547
Internal energy at 0 K (Hartree): -439.080416
Internal energy at 298.15 K (Hartree): -439.070856
Enthalpy at 298.15 K (Hartree): -439.069912
Free energy at 298.15 K (Hartree): -439.115208
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1747.1783287721
Atomization energy at 298.15 K (kcal/mol): -1757.177057178
Atomization enthalpy at 298.15 K (kcal/mol): -1767.252969191
Atomization free energy at 298.15 K (kcal/mol): -1625.877074018