Molecule SMILES: CN1CCC1C(=O)C#C
Rotational constants A, B, C (GHz): 2.44329, 1.41315, 0.94618
Dipole moment mu (Debye): 2.9478
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1231.7722
Zero-point vibrational energy (Hartree): 0.145177
Internal energy at 0 K (Hartree): -401.896952
Internal energy at 298.15 K (Hartree): -401.887539
Enthalpy at 298.15 K (Hartree): -401.886595
Free energy at 298.15 K (Hartree): -401.932198
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1768.728870359
Atomization energy at 298.15 K (kcal/mol): -1778.8204700971
Atomization enthalpy at 298.15 K (kcal/mol): -1788.89638211
Atomization free energy at 298.15 K (kcal/mol): -1647.9685283631