Molecule SMILES: C#CCCCCNC=O
Rotational constants A, B, C (GHz): 5.90193, 0.47533, 0.46357
Dipole moment mu (Debye): 3.6041
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 2298.3401
Zero-point vibrational energy (Hartree): 0.168973
Internal energy at 0 K (Hartree): -403.146338
Internal energy at 298.15 K (Hartree): -403.135671
Enthalpy at 298.15 K (Hartree): -403.134726
Free energy at 298.15 K (Hartree): -403.184695
Heat capacity at 298.15 K (cal/mol K): 36.811
Atomization energy at 0 K (kcal/mol): -1924.878209919
Atomization energy at 298.15 K (kcal/mol): -1935.960018859
Atomization enthalpy at 298.15 K (kcal/mol): -1947.221295373
Atomization free energy at 298.15 K (kcal/mol): -1792.69908665