Molecule SMILES: O=CN1CCC1C#C
Rotational constants A, B, C (GHz): 3.32775, 1.58225, 1.15417
Dipole moment mu (Debye): 3.9615
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1005.6162
Zero-point vibrational energy (Hartree): 0.117907
Internal energy at 0 K (Hartree): -362.633275
Internal energy at 298.15 K (Hartree): -362.625204
Enthalpy at 298.15 K (Hartree): -362.624259
Free energy at 298.15 K (Hartree): -362.667445
Heat capacity at 298.15 K (cal/mol K): 28.051
Atomization energy at 0 K (kcal/mol): -1507.459850628
Atomization energy at 298.15 K (kcal/mol): -1515.727281703
Atomization enthalpy at 298.15 K (kcal/mol): -1524.024205701
Atomization free energy at 298.15 K (kcal/mol): -1408.522389125