Molecule SMILES: CC12C3CC(C13)C2C#C
Rotational constants A, B, C (GHz): 2.50904, 1.69089, 1.26727
Dipole moment mu (Debye): 0.834
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1058.9926
Zero-point vibrational energy (Hartree): 0.15884
Internal energy at 0 K (Hartree): -348.676136
Internal energy at 298.15 K (Hartree): -348.668081
Enthalpy at 298.15 K (Hartree): -348.667137
Free energy at 298.15 K (Hartree): -348.708298
Heat capacity at 298.15 K (cal/mol K): 32.272
Atomization energy at 0 K (kcal/mol): -1915.444867122
Atomization energy at 298.15 K (kcal/mol): -1927.278431844
Atomization enthalpy at 298.15 K (kcal/mol): -1937.947339862
Atomization free energy at 298.15 K (kcal/mol): -1786.6279370751