Molecule SMILES: CC#CCN1CCC1=O
Rotational constants A, B, C (GHz): 3.4202, 0.79588, 0.72959
Dipole moment mu (Debye): 3.8721
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1614.7123
Zero-point vibrational energy (Hartree): 0.146361
Internal energy at 0 K (Hartree): -401.946498
Internal energy at 298.15 K (Hartree): -401.936657
Enthalpy at 298.15 K (Hartree): -401.935712
Free energy at 298.15 K (Hartree): -401.983894
Heat capacity at 298.15 K (cal/mol K): 33.277
Atomization energy at 0 K (kcal/mol): -1799.8194312731
Atomization energy at 298.15 K (kcal/mol): -1809.6424571591
Atomization enthalpy at 298.15 K (kcal/mol): -1819.717741663
Atomization free energy at 298.15 K (kcal/mol): -1680.4082336271