Molecule SMILES: OCC1CC(C#N)C1O
Rotational constants A, B, C (GHz): 3.65191, 0.9506, 0.85663
Dipole moment mu (Debye): 3.3352
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1348.9011
Zero-point vibrational energy (Hartree): 0.147004
Internal energy at 0 K (Hartree): -439.078625
Internal energy at 298.15 K (Hartree): -439.069258
Enthalpy at 298.15 K (Hartree): -439.068313
Free energy at 298.15 K (Hartree): -439.113231
Heat capacity at 298.15 K (cal/mol K): 33.82
Atomization energy at 0 K (kcal/mol): -1746.0544601531
Atomization energy at 298.15 K (kcal/mol): -1756.174297796
Atomization enthalpy at 298.15 K (kcal/mol): -1766.2495823
Atomization free energy at 298.15 K (kcal/mol): -1624.636488725