Molecule SMILES: CC1(CCO1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.56535, 1.32572, 1.2403
Dipole moment mu (Debye): 4.4244
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0894
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1091.0907
Zero-point vibrational energy (Hartree): 0.122113
Internal energy at 0 K (Hartree): -437.886047
Internal energy at 298.15 K (Hartree): -437.876986
Enthalpy at 298.15 K (Hartree): -437.876042
Free energy at 298.15 K (Hartree): -437.920765
Heat capacity at 298.15 K (cal/mol K): 31.703
Atomization energy at 0 K (kcal/mol): -1625.5526518651
Atomization energy at 298.15 K (kcal/mol): -1634.087401774
Atomization enthalpy at 298.15 K (kcal/mol): -1642.977321777
Atomization free energy at 298.15 K (kcal/mol): -1517.575923217