Molecule SMILES: C#CC12CCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.29344, 1.60655, 1.11292
Dipole moment mu (Debye): 4.132
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1075.9022
Zero-point vibrational energy (Hartree): 0.099154
Internal energy at 0 K (Hartree): -399.485888
Internal energy at 298.15 K (Hartree): -399.477927
Enthalpy at 298.15 K (Hartree): -399.476983
Free energy at 298.15 K (Hartree): -399.518465
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1511.4677506111
Atomization energy at 298.15 K (kcal/mol): -1518.9162824411
Atomization enthalpy at 298.15 K (kcal/mol): -1526.620210434
Atomization free energy at 298.15 K (kcal/mol): -1415.7745106381