Molecule SMILES: CCC(C)(O)C(N)C#N
Rotational constants A, B, C (GHz): 2.18079, 1.31584, 0.99966
Dipole moment mu (Debye): 1.9996
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1281.9618
Zero-point vibrational energy (Hartree): 0.180628
Internal energy at 0 K (Hartree): -420.423257
Internal energy at 298.15 K (Hartree): -420.412486
Enthalpy at 298.15 K (Hartree): -420.411542
Free energy at 298.15 K (Hartree): -420.458564
Heat capacity at 298.15 K (cal/mol K): 39.785
Atomization energy at 0 K (kcal/mol): -1949.700583432
Atomization energy at 298.15 K (kcal/mol): -1961.605056671
Atomization enthalpy at 298.15 K (kcal/mol): -1973.459956699
Atomization free energy at 298.15 K (kcal/mol): -1808.6139699081