Molecule SMILES: CCCCC(=O)CC#N
Rotational constants A, B, C (GHz): 7.12035, 0.53596, 0.50616
Dipole moment mu (Debye): 5.7699
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 2147.1461
Zero-point vibrational energy (Hartree): 0.16797
Internal energy at 0 K (Hartree): -403.190995
Internal energy at 298.15 K (Hartree): -403.180233
Enthalpy at 298.15 K (Hartree): -403.179289
Free energy at 298.15 K (Hartree): -403.229311
Heat capacity at 298.15 K (cal/mol K): 36.531
Atomization energy at 0 K (kcal/mol): -1952.9008793321
Atomization energy at 298.15 K (kcal/mol): -1963.9230749171
Atomization enthalpy at 298.15 K (kcal/mol): -1975.18497894
Atomization free energy at 298.15 K (kcal/mol): -1820.6960281941