Molecule SMILES: COC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.26629, 1.37504, 1.01151
Dipole moment mu (Debye): 1.3483
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.3058
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1089.939
Zero-point vibrational energy (Hartree): 0.10568
Internal energy at 0 K (Hartree): -378.731347
Internal energy at 298.15 K (Hartree): -378.722701
Enthalpy at 298.15 K (Hartree): -378.721756
Free energy at 298.15 K (Hartree): -378.765237
Heat capacity at 298.15 K (cal/mol K): 28.926
Atomization energy at 0 K (kcal/mol): -1420.3967419321
Atomization energy at 298.15 K (kcal/mol): -1427.414175079
Atomization enthalpy at 298.15 K (kcal/mol): -1435.118103072
Atomization free energy at 298.15 K (kcal/mol): -1327.660951876