Molecule SMILES: CC(C#N)C(O)C#N
Rotational constants A, B, C (GHz): 3.85785, 1.3126, 1.18328
Dipole moment mu (Debye): 2.0038
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.3204
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1006.6372
Zero-point vibrational energy (Hartree): 0.105855
Internal energy at 0 K (Hartree): -378.740462
Internal energy at 298.15 K (Hartree): -378.73185
Enthalpy at 298.15 K (Hartree): -378.730906
Free energy at 298.15 K (Hartree): -378.773743
Heat capacity at 298.15 K (cal/mol K): 29.839
Atomization energy at 0 K (kcal/mol): -1426.116486467
Atomization energy at 298.15 K (kcal/mol): -1433.1552549201
Atomization enthalpy at 298.15 K (kcal/mol): -1440.859810422
Atomization free energy at 298.15 K (kcal/mol): -1332.99854343