Molecule SMILES: OC12CC1(OC2=O)C#N
Rotational constants A, B, C (GHz): 2.83575, 1.42023, 1.18317
Dipole moment mu (Debye): 5.0397
Isotropic polarizability alpha (Bohr^3): 61.5
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1008.5237
Zero-point vibrational energy (Hartree): 0.075857
Internal energy at 0 K (Hartree): -472.611631
Internal energy at 298.15 K (Hartree): -472.603908
Enthalpy at 298.15 K (Hartree): -472.602963
Free energy at 298.15 K (Hartree): -472.644046
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1317.3635291861
Atomization energy at 298.15 K (kcal/mol): -1323.183047652
Atomization enthalpy at 298.15 K (kcal/mol): -1329.7003561261
Atomization free energy at 298.15 K (kcal/mol): -1234.427547183