Molecule SMILES: CC(C#N)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.02712, 1.50705, 1.14372
Dipole moment mu (Debye): 4.2187
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1146.745
Zero-point vibrational energy (Hartree): 0.145211
Internal energy at 0 K (Hartree): -439.078024
Internal energy at 298.15 K (Hartree): -439.068316
Enthalpy at 298.15 K (Hartree): -439.067372
Free energy at 298.15 K (Hartree): -439.112512
Heat capacity at 298.15 K (cal/mol K): 35.855
Atomization energy at 0 K (kcal/mol): -1745.6773272441
Atomization energy at 298.15 K (kcal/mol): -1755.583184318
Atomization enthalpy at 298.15 K (kcal/mol): -1765.659096331
Atomization free energy at 298.15 K (kcal/mol): -1624.185309754