Molecule SMILES: CCCCC#CC(=O)N
Rotational constants A, B, C (GHz): 5.42721, 0.46653, 0.43421
Dipole moment mu (Debye): 3.9256
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 2493.1061
Zero-point vibrational energy (Hartree): 0.168637
Internal energy at 0 K (Hartree): -403.165825
Internal energy at 298.15 K (Hartree): -403.154513
Enthalpy at 298.15 K (Hartree): -403.153569
Free energy at 298.15 K (Hartree): -403.205302
Heat capacity at 298.15 K (cal/mol K): 38.104
Atomization energy at 0 K (kcal/mol): -1937.1064778021
Atomization energy at 298.15 K (kcal/mol): -1947.7835434371
Atomization enthalpy at 298.15 K (kcal/mol): -1959.04544746
Atomization free energy at 298.15 K (kcal/mol): -1805.6301646131