Molecule SMILES: CC(C)(O)CC(N)C#N
Rotational constants A, B, C (GHz): 2.82482, 0.92747, 0.83949
Dipole moment mu (Debye): 5.9195
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1463.0361
Zero-point vibrational energy (Hartree): 0.180401
Internal energy at 0 K (Hartree): -420.42014
Internal energy at 298.15 K (Hartree): -420.409356
Enthalpy at 298.15 K (Hartree): -420.408412
Free energy at 298.15 K (Hartree): -420.456086
Heat capacity at 298.15 K (cal/mol K): 39.848
Atomization energy at 0 K (kcal/mol): -1947.7446378791
Atomization energy at 298.15 K (kcal/mol): -1959.640953501
Atomization enthalpy at 298.15 K (kcal/mol): -1971.495853529
Atomization free energy at 298.15 K (kcal/mol): -1807.0590026061