Molecule SMILES: C(CCC=O)CCC#N
Rotational constants A, B, C (GHz): 9.41416, 0.39738, 0.3896
Dipole moment mu (Debye): 2.8526
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 2615.9727
Zero-point vibrational energy (Hartree): 0.168764
Internal energy at 0 K (Hartree): -403.182404
Internal energy at 298.15 K (Hartree): -403.171825
Enthalpy at 298.15 K (Hartree): -403.170881
Free energy at 298.15 K (Hartree): -403.220158
Heat capacity at 298.15 K (cal/mol K): 35.566
Atomization energy at 0 K (kcal/mol): -1947.5099495131
Atomization energy at 298.15 K (kcal/mol): -1958.6469792451
Atomization enthalpy at 298.15 K (kcal/mol): -1969.908883268
Atomization free energy at 298.15 K (kcal/mol): -1814.9524383171