Molecule SMILES: CCCCC(O)C#N
Rotational constants A, B, C (GHz): 5.44239, 0.77677, 0.70754
Dipole moment mu (Debye): 3.519
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.3002
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1587.1923
Zero-point vibrational energy (Hartree): 0.163815
Internal energy at 0 K (Hartree): -365.081091
Internal energy at 298.15 K (Hartree): -365.071363
Enthalpy at 298.15 K (Hartree): -365.070419
Free energy at 298.15 K (Hartree): -365.116299
Heat capacity at 298.15 K (cal/mol K): 33.886
Atomization energy at 0 K (kcal/mol): -1787.7831811441
Atomization energy at 298.15 K (kcal/mol): -1798.5650407821
Atomization enthalpy at 298.15 K (kcal/mol): -1809.234576309
Atomization free energy at 298.15 K (kcal/mol): -1662.7551504391