Molecule SMILES: CC1(COC1=O)C#N
Rotational constants A, B, C (GHz): 2.94213, 1.78037, 1.68644
Dipole moment mu (Debye): 4.482
Isotropic polarizability alpha (Bohr^3): 58.37
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 835.4787
Zero-point vibrational energy (Hartree): 0.095054
Internal energy at 0 K (Hartree): -398.634375
Internal energy at 298.15 K (Hartree): -398.626907
Enthalpy at 298.15 K (Hartree): -398.625962
Free energy at 298.15 K (Hartree): -398.666268
Heat capacity at 298.15 K (cal/mol K): 26.247
Atomization energy at 0 K (kcal/mol): -1371.816877679
Atomization energy at 298.15 K (kcal/mol): -1378.684963684
Atomization enthalpy at 298.15 K (kcal/mol): -1385.7958956721
Atomization free energy at 298.15 K (kcal/mol): -1284.565516283