Molecule SMILES: CN1CC1C#CCC#C
Rotational constants A, B, C (GHz): 3.36957, 0.73475, 0.67796
Dipole moment mu (Debye): 0.9037
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1695.9927
Zero-point vibrational energy (Hartree): 0.144877
Internal energy at 0 K (Hartree): -364.712347
Internal energy at 298.15 K (Hartree): -364.702429
Enthalpy at 298.15 K (Hartree): -364.701485
Free energy at 298.15 K (Hartree): -364.749174
Heat capacity at 298.15 K (cal/mol K): 35.227
Atomization energy at 0 K (kcal/mol): -1789.563424177
Atomization energy at 298.15 K (kcal/mol): -1799.338759379
Atomization enthalpy at 298.15 K (kcal/mol): -1809.414671392
Atomization free energy at 298.15 K (kcal/mol): -1670.051197582