Molecule SMILES: N#CC#CC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.48173, 0.83801, 0.70684
Dipole moment mu (Debye): 4.0223
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.3098
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1459.8998
Zero-point vibrational energy (Hartree): 0.06446
Internal energy at 0 K (Hartree): -414.362925
Internal energy at 298.15 K (Hartree): -414.354786
Enthalpy at 298.15 K (Hartree): -414.353842
Free energy at 298.15 K (Hartree): -414.396544
Heat capacity at 298.15 K (cal/mol K): 28.015
Atomization energy at 0 K (kcal/mol): -1286.0458100141
Atomization energy at 298.15 K (kcal/mol): -1290.716359501
Atomization enthalpy at 298.15 K (kcal/mol): -1296.641299479
Atomization free energy at 298.15 K (kcal/mol): -1210.754770158