Molecule SMILES: CCCCCC(=O)C#N
Rotational constants A, B, C (GHz): 5.5836, 0.51376, 0.47735
Dipole moment mu (Debye): 3.8054
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 2249.2001
Zero-point vibrational energy (Hartree): 0.168309
Internal energy at 0 K (Hartree): -403.182959
Internal energy at 298.15 K (Hartree): -403.172313
Enthalpy at 298.15 K (Hartree): -403.171369
Free energy at 298.15 K (Hartree): -403.220137
Heat capacity at 298.15 K (cal/mol K): 36.408
Atomization energy at 0 K (kcal/mol): -1947.858217008
Atomization energy at 298.15 K (kcal/mol): -1958.9532036371
Atomization enthalpy at 298.15 K (kcal/mol): -1970.21510766
Atomization free energy at 298.15 K (kcal/mol): -1814.9392606281