Molecule SMILES: CCCCC(=O)C#N
Rotational constants A, B, C (GHz): 6.28632, 0.78485, 0.70987
Dipole moment mu (Debye): 3.7555
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1545.7867
Zero-point vibrational energy (Hartree): 0.13989
Internal energy at 0 K (Hartree): -363.894458
Internal energy at 298.15 K (Hartree): -363.885156
Enthalpy at 298.15 K (Hartree): -363.884211
Free energy at 298.15 K (Hartree): -363.929494
Heat capacity at 298.15 K (cal/mol K): 31.545
Atomization energy at 0 K (kcal/mol): -1671.011913861
Atomization energy at 298.15 K (kcal/mol): -1680.2839868451
Atomization enthalpy at 298.15 K (kcal/mol): -1689.766902853
Atomization free energy at 298.15 K (kcal/mol): -1559.24691338