Molecule SMILES: OCC(O)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.72694, 1.15856, 0.97514
Dipole moment mu (Debye): 5.6806
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.3112
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1203.0138
Zero-point vibrational energy (Hartree): 0.110756
Internal energy at 0 K (Hartree): -453.956917
Internal energy at 298.15 K (Hartree): -453.947497
Enthalpy at 298.15 K (Hartree): -453.946553
Free energy at 298.15 K (Hartree): -453.991479
Heat capacity at 298.15 K (cal/mol K): 33.296
Atomization energy at 0 K (kcal/mol): -1521.4200433511
Atomization energy at 298.15 K (kcal/mol): -1528.840337276
Atomization enthalpy at 298.15 K (kcal/mol): -1537.137261274
Atomization free energy at 298.15 K (kcal/mol): -1419.7227972661