Molecule SMILES: CC(C)OC(CN)C#N
Rotational constants A, B, C (GHz): 1.77553, 1.21297, 0.85941
Dipole moment mu (Debye): 3.3223
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1456.1922
Zero-point vibrational energy (Hartree): 0.18054
Internal energy at 0 K (Hartree): -420.412336
Internal energy at 298.15 K (Hartree): -420.401417
Enthalpy at 298.15 K (Hartree): -420.400473
Free energy at 298.15 K (Hartree): -420.449163
Heat capacity at 298.15 K (cal/mol K): 38.678
Atomization energy at 0 K (kcal/mol): -1942.8475576431
Atomization energy at 298.15 K (kcal/mol): -1954.65915955
Atomization enthalpy at 298.15 K (kcal/mol): -1966.514059578
Atomization free energy at 298.15 K (kcal/mol): -1802.714757799