Molecule SMILES: CCC#CCCC(=O)N
Rotational constants A, B, C (GHz): 5.83422, 0.47317, 0.45588
Dipole moment mu (Debye): 3.5364
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 2410.0921
Zero-point vibrational energy (Hartree): 0.168448
Internal energy at 0 K (Hartree): -403.169707
Internal energy at 298.15 K (Hartree): -403.158309
Enthalpy at 298.15 K (Hartree): -403.157365
Free energy at 298.15 K (Hartree): -403.210118
Heat capacity at 298.15 K (cal/mol K): 38.256
Atomization energy at 0 K (kcal/mol): -1939.5424677401
Atomization energy at 298.15 K (kcal/mol): -1950.1655676011
Atomization enthalpy at 298.15 K (kcal/mol): -1961.427471624
Atomization free energy at 298.15 K (kcal/mol): -1808.6522479571