Molecule SMILES: CNCC(C)(OC)C#N
Rotational constants A, B, C (GHz): 2.47699, 1.04539, 0.8996
Dipole moment mu (Debye): 2.73
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1431.4318
Zero-point vibrational energy (Hartree): 0.179999
Internal energy at 0 K (Hartree): -420.39893
Internal energy at 298.15 K (Hartree): -420.387909
Enthalpy at 298.15 K (Hartree): -420.386965
Free energy at 298.15 K (Hartree): -420.435054
Heat capacity at 298.15 K (cal/mol K): 38.791
Atomization energy at 0 K (kcal/mol): -1934.435171989
Atomization energy at 298.15 K (kcal/mol): -1946.182767978
Atomization enthalpy at 298.15 K (kcal/mol): -1958.037668006
Atomization free energy at 298.15 K (kcal/mol): -1793.861233318