Molecule SMILES: CN1CCC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.04529, 1.7138, 1.14754
Dipole moment mu (Debye): 2.8177
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1118.4737
Zero-point vibrational energy (Hartree): 0.14623
Internal energy at 0 K (Hartree): -401.927397
Internal energy at 298.15 K (Hartree): -401.918443
Enthalpy at 298.15 K (Hartree): -401.917499
Free energy at 298.15 K (Hartree): -401.961149
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1787.833381864
Atomization energy at 298.15 K (kcal/mol): -1798.2130082331
Atomization enthalpy at 298.15 K (kcal/mol): -1808.288920246
Atomization free energy at 298.15 K (kcal/mol): -1666.135541422