Molecule SMILES: CC(C#N)C1CCC1=O
Rotational constants A, B, C (GHz): 2.46672, 1.31332, 0.90587
Dipole moment mu (Debye): 6.0393
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1271.3649
Zero-point vibrational energy (Hartree): 0.146287
Internal energy at 0 K (Hartree): -401.974997
Internal energy at 298.15 K (Hartree): -401.965803
Enthalpy at 298.15 K (Hartree): -401.964859
Free energy at 298.15 K (Hartree): -402.009634
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1817.702810264
Atomization energy at 298.15 K (kcal/mol): -1827.9318344731
Atomization enthalpy at 298.15 K (kcal/mol): -1838.007746486
Atomization free energy at 298.15 K (kcal/mol): -1696.560315287