Molecule SMILES: C#CC12CCC1(O2)C#C
Rotational constants A, B, C (GHz): 2.29039, 1.59029, 1.10431
Dipole moment mu (Debye): 1.9011
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1103.3578
Zero-point vibrational energy (Hartree): 0.109403
Internal energy at 0 K (Hartree): -383.383255
Internal energy at 298.15 K (Hartree): -383.374924
Enthalpy at 298.15 K (Hartree): -383.37398
Free energy at 298.15 K (Hartree): -383.416015
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1595.6687907581
Atomization energy at 298.15 K (kcal/mol): -1603.7743245111
Atomization enthalpy at 298.15 K (kcal/mol): -1612.071248509
Atomization free energy at 298.15 K (kcal/mol): -1493.7130109651