Molecule SMILES: CC1(COCO1)C#N
Rotational constants A, B, C (GHz): 3.44947, 1.72697, 1.58211
Dipole moment mu (Debye): 2.9818
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 859.6673
Zero-point vibrational energy (Hartree): 0.118828
Internal energy at 0 K (Hartree): -399.809046
Internal energy at 298.15 K (Hartree): -399.80147
Enthalpy at 298.15 K (Hartree): -399.800526
Free energy at 298.15 K (Hartree): -399.84131
Heat capacity at 298.15 K (cal/mol K): 27.206
Atomization energy at 0 K (kcal/mol): -1481.0818823041
Atomization energy at 298.15 K (kcal/mol): -1489.659302825
Atomization enthalpy at 298.15 K (kcal/mol): -1497.956854332
Atomization free energy at 298.15 K (kcal/mol): -1380.692364975