Molecule SMILES: COC(=O)CCC#N
Rotational constants A, B, C (GHz): 8.13877, 0.82926, 0.7632
Dipole moment mu (Debye): 4.2666
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2902
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1402.2174
Zero-point vibrational energy (Hartree): 0.117212
Internal energy at 0 K (Hartree): -399.851746
Internal energy at 298.15 K (Hartree): -399.842757
Enthalpy at 298.15 K (Hartree): -399.841813
Free energy at 298.15 K (Hartree): -399.887265
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1507.8765166041
Atomization energy at 298.15 K (kcal/mol): -1515.567266908
Atomization enthalpy at 298.15 K (kcal/mol): -1523.864818415
Atomization free energy at 298.15 K (kcal/mol): -1409.52954107