Molecule SMILES: CC(C#N)C1OCC1O
Rotational constants A, B, C (GHz): 2.35739, 1.44581, 0.98752
Dipole moment mu (Debye): 2.1563
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1193.8566
Zero-point vibrational energy (Hartree): 0.146724
Internal energy at 0 K (Hartree): -439.079921
Internal energy at 298.15 K (Hartree): -439.070665
Enthalpy at 298.15 K (Hartree): -439.069721
Free energy at 298.15 K (Hartree): -439.114411
Heat capacity at 298.15 K (cal/mol K): 33.287
Atomization energy at 0 K (kcal/mol): -1746.8677118171
Atomization energy at 298.15 K (kcal/mol): -1757.0572029591
Atomization enthalpy at 298.15 K (kcal/mol): -1767.133114972
Atomization free energy at 298.15 K (kcal/mol): -1625.376949345