Molecule SMILES: C(CC#N)COCC#N
Rotational constants A, B, C (GHz): 8.28948, 0.45917, 0.43983
Dipole moment mu (Debye): 5.2022
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2981
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 2288.9771
Zero-point vibrational energy (Hartree): 0.134435
Internal energy at 0 K (Hartree): -418.019926
Internal energy at 298.15 K (Hartree): -418.009955
Enthalpy at 298.15 K (Hartree): -418.009011
Free energy at 298.15 K (Hartree): -418.056701
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -1697.291990781
Atomization energy at 298.15 K (kcal/mol): -1706.144260244
Atomization enthalpy at 298.15 K (kcal/mol): -1715.627176252
Atomization free energy at 298.15 K (kcal/mol): -1583.868484013