Molecule SMILES: CC12C3CC3C1C2C#C
Rotational constants A, B, C (GHz): 2.39862, 1.62063, 1.21371
Dipole moment mu (Debye): 1.0869
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1099.2293
Zero-point vibrational energy (Hartree): 0.15772
Internal energy at 0 K (Hartree): -348.647164
Internal energy at 298.15 K (Hartree): -348.638793
Enthalpy at 298.15 K (Hartree): -348.637849
Free energy at 298.15 K (Hartree): -348.679519
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1897.264676374
Atomization energy at 298.15 K (kcal/mol): -1908.8999482521
Atomization enthalpy at 298.15 K (kcal/mol): -1919.56885627
Atomization free energy at 298.15 K (kcal/mol): -1768.5688555641