Molecule SMILES: CC(C#N)C1CC1C=O
Rotational constants A, B, C (GHz): 2.25038, 1.18192, 0.85494
Dipole moment mu (Debye): 5.8208
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1350.6842
Zero-point vibrational energy (Hartree): 0.145974
Internal energy at 0 K (Hartree): -401.96282
Internal energy at 298.15 K (Hartree): -401.953388
Enthalpy at 298.15 K (Hartree): -401.952444
Free energy at 298.15 K (Hartree): -401.997847
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1810.0616331711
Atomization energy at 298.15 K (kcal/mol): -1820.1413102381
Atomization enthalpy at 298.15 K (kcal/mol): -1830.217222251
Atomization free energy at 298.15 K (kcal/mol): -1689.163866704