Molecule SMILES: CC(=O)CCCC#N
Rotational constants A, B, C (GHz): 7.10781, 0.74108, 0.68232
Dipole moment mu (Debye): 5.795
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1572.8397
Zero-point vibrational energy (Hartree): 0.139714
Internal energy at 0 K (Hartree): -363.90733
Internal energy at 298.15 K (Hartree): -363.897876
Enthalpy at 298.15 K (Hartree): -363.896931
Free energy at 298.15 K (Hartree): -363.943333
Heat capacity at 298.15 K (cal/mol K): 31.606
Atomization energy at 0 K (kcal/mol): -1679.0892097091
Atomization energy at 298.15 K (kcal/mol): -1688.265901325
Atomization enthalpy at 298.15 K (kcal/mol): -1697.748817333
Atomization free energy at 298.15 K (kcal/mol): -1567.931010431