Molecule SMILES: CC(O)C1CCC1C#N
Rotational constants A, B, C (GHz): 2.15754, 1.38516, 1.00341
Dipole moment mu (Debye): 3.63
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1252.6554
Zero-point vibrational energy (Hartree): 0.17012
Internal energy at 0 K (Hartree): -403.156979
Internal energy at 298.15 K (Hartree): -403.147279
Enthalpy at 298.15 K (Hartree): -403.146334
Free energy at 298.15 K (Hartree): -403.191829
Heat capacity at 298.15 K (cal/mol K): 35.346
Atomization energy at 0 K (kcal/mol): -1931.555533188
Atomization energy at 298.15 K (kcal/mol): -1943.2441433311
Atomization enthalpy at 298.15 K (kcal/mol): -1954.505419845
Atomization free energy at 298.15 K (kcal/mol): -1797.175735856