Molecule SMILES: O=CCN1CCC1C#C
Rotational constants A, B, C (GHz): 2.93111, 0.9451, 0.75842
Dipole moment mu (Debye): 2.7115
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1467.635
Zero-point vibrational energy (Hartree): 0.144939
Internal energy at 0 K (Hartree): -401.890887
Internal energy at 298.15 K (Hartree): -401.881588
Enthalpy at 298.15 K (Hartree): -401.880644
Free energy at 298.15 K (Hartree): -401.92601
Heat capacity at 298.15 K (cal/mol K): 33.28
Atomization energy at 0 K (kcal/mol): -1764.923028274
Atomization energy at 298.15 K (kcal/mol): -1775.0861640381
Atomization enthalpy at 298.15 K (kcal/mol): -1785.162076051
Atomization free energy at 298.15 K (kcal/mol): -1644.0855026711