Molecule SMILES: C#CC1C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 4.12225, 1.46754, 1.39575
Dipole moment mu (Debye): 0.8272
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 959.5174
Zero-point vibrational energy (Hartree): 0.136869
Internal energy at 0 K (Hartree): -347.443693
Internal energy at 298.15 K (Hartree): -347.437061
Enthalpy at 298.15 K (Hartree): -347.436117
Free energy at 298.15 K (Hartree): -347.474555
Heat capacity at 298.15 K (cal/mol K): 27.794
Atomization energy at 0 K (kcal/mol): -1769.927412549
Atomization energy at 298.15 K (kcal/mol): -1780.8768170901
Atomization enthalpy at 298.15 K (kcal/mol): -1790.359733098
Atomization free energy at 298.15 K (kcal/mol): -1653.6656825741