Molecule SMILES: C#CC12CC(C1)(C2)C#C
Rotational constants A, B, C (GHz): 6.21028, 0.91763, 0.91762
Dipole moment mu (Debye): 0.0004
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1289.9511
Zero-point vibrational energy (Hartree): 0.134573
Internal energy at 0 K (Hartree): -347.442187
Internal energy at 298.15 K (Hartree): -347.434014
Enthalpy at 298.15 K (Hartree): -347.43307
Free energy at 298.15 K (Hartree): -347.474573
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1768.982383995
Atomization energy at 298.15 K (kcal/mol): -1778.9647971671
Atomization enthalpy at 298.15 K (kcal/mol): -1788.447713175
Atomization free energy at 298.15 K (kcal/mol): -1653.6769777361