Molecule SMILES: C#CCCN1CCC1=O
Rotational constants A, B, C (GHz): 4.15194, 0.77855, 0.68992
Dipole moment mu (Debye): 3.4815
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1603.4235
Zero-point vibrational energy (Hartree): 0.146469
Internal energy at 0 K (Hartree): -401.938296
Internal energy at 298.15 K (Hartree): -401.92895
Enthalpy at 298.15 K (Hartree): -401.928005
Free energy at 298.15 K (Hartree): -401.973833
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1794.672602455
Atomization energy at 298.15 K (kcal/mol): -1804.806245296
Atomization enthalpy at 298.15 K (kcal/mol): -1814.8815298
Atomization free energy at 298.15 K (kcal/mol): -1674.0948655781