Molecule SMILES: C#CCC#CCC(=O)N
Rotational constants A, B, C (GHz): 5.43521, 0.55654, 0.5283
Dipole moment mu (Debye): 3.3288
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 2017.5911
Zero-point vibrational energy (Hartree): 0.120815
Internal energy at 0 K (Hartree): -400.715678
Internal energy at 298.15 K (Hartree): -400.705162
Enthalpy at 298.15 K (Hartree): -400.704218
Free energy at 298.15 K (Hartree): -400.754812
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -1655.320423807
Atomization energy at 298.15 K (kcal/mol): -1662.94277563
Atomization enthalpy at 298.15 K (kcal/mol): -1671.832695633
Atomization free energy at 298.15 K (kcal/mol): -1550.370798575