Molecule SMILES: C#CCCCOC(=O)N
Rotational constants A, B, C (GHz): 6.95325, 0.52603, 0.49358
Dipole moment mu (Debye): 2.197
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 2111.6442
Zero-point vibrational energy (Hartree): 0.145347
Internal energy at 0 K (Hartree): -439.09975
Internal energy at 298.15 K (Hartree): -439.089369
Enthalpy at 298.15 K (Hartree): -439.088425
Free energy at 298.15 K (Hartree): -439.136831
Heat capacity at 298.15 K (cal/mol K): 36.102
Atomization energy at 0 K (kcal/mol): -1759.310587778
Atomization energy at 298.15 K (kcal/mol): -1768.794131295
Atomization enthalpy at 298.15 K (kcal/mol): -1778.870043308
Atomization free energy at 298.15 K (kcal/mol): -1639.445701125