Molecule SMILES: OC1(C#N)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.45968, 1.57237, 1.35285
Dipole moment mu (Debye): 4.2166
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 982.4814
Zero-point vibrational energy (Hartree): 0.099639
Internal energy at 0 K (Hartree): -436.674083
Internal energy at 298.15 K (Hartree): -436.666031
Enthalpy at 298.15 K (Hartree): -436.665087
Free energy at 298.15 K (Hartree): -436.706726
Heat capacity at 298.15 K (cal/mol K): 29.597
Atomization energy at 0 K (kcal/mol): -1492.885954103
Atomization energy at 298.15 K (kcal/mol): -1500.276755105
Atomization enthalpy at 298.15 K (kcal/mol): -1507.980683098
Atomization free energy at 298.15 K (kcal/mol): -1396.9781060521