Molecule SMILES: COC(C)C(N)C#N
Rotational constants A, B, C (GHz): 2.3883, 1.77012, 1.27308
Dipole moment mu (Debye): 4.2213
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1028.5329
Zero-point vibrational energy (Hartree): 0.152286
Internal energy at 0 K (Hartree): -381.116746
Internal energy at 298.15 K (Hartree): -381.107058
Enthalpy at 298.15 K (Hartree): -381.106114
Free energy at 298.15 K (Hartree): -381.151442
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1661.552843195
Atomization energy at 298.15 K (kcal/mol): -1671.47062294
Atomization enthalpy at 298.15 K (kcal/mol): -1681.547162462
Atomization free energy at 298.15 K (kcal/mol): -1542.5809018491