Molecule SMILES: CCC12CC(C1)(C2)C#C
Rotational constants A, B, C (GHz): 4.81161, 0.91282, 0.88486
Dipole moment mu (Debye): 0.9522
Isotropic polarizability alpha (Bohr^3): 91.57
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1407.0249
Zero-point vibrational energy (Hartree): 0.181723
Internal energy at 0 K (Hartree): -349.885183
Internal energy at 298.15 K (Hartree): -349.876191
Enthalpy at 298.15 K (Hartree): -349.875247
Free energy at 298.15 K (Hartree): -349.918702
Heat capacity at 298.15 K (cal/mol K): 35.165
Atomization energy at 0 K (kcal/mol): -2046.281121131
Atomization energy at 298.15 K (kcal/mol): -2059.3038154081
Atomization enthalpy at 298.15 K (kcal/mol): -2071.158715436
Atomization free energy at 298.15 K (kcal/mol): -1904.9447590251