Molecule SMILES: O=CN1CCC(C1)C#C
Rotational constants A, B, C (GHz): 5.20789, 0.86912, 0.76917
Dipole moment mu (Debye): 3.557
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1429.4829
Zero-point vibrational energy (Hartree): 0.14806
Internal energy at 0 K (Hartree): -401.952663
Internal energy at 298.15 K (Hartree): -401.943882
Enthalpy at 298.15 K (Hartree): -401.942938
Free energy at 298.15 K (Hartree): -401.986881
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1803.688024258
Atomization energy at 298.15 K (kcal/mol): -1814.176209684
Atomization enthalpy at 298.15 K (kcal/mol): -1824.252121697
Atomization free energy at 298.15 K (kcal/mol): -1682.28260301