Molecule SMILES: OCC(O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.35436, 1.32348, 0.94616
Dipole moment mu (Debye): 4.2519
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1220.3623
Zero-point vibrational energy (Hartree): 0.135437
Internal energy at 0 K (Hartree): -455.117611
Internal energy at 298.15 K (Hartree): -455.108379
Enthalpy at 298.15 K (Hartree): -455.107434
Free energy at 298.15 K (Hartree): -455.151752
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1621.9143546831
Atomization energy at 298.15 K (kcal/mol): -1631.229725788
Atomization enthalpy at 298.15 K (kcal/mol): -1640.712014287
Atomization free energy at 298.15 K (kcal/mol): -1506.581965537