Molecule SMILES: C#CC1CC2CC=CC12
Rotational constants A, B, C (GHz): 3.22131, 1.3483, 1.13593
Dipole moment mu (Debye): 0.8721
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1125.1109
Zero-point vibrational energy (Hartree): 0.160345
Internal energy at 0 K (Hartree): -348.723907
Internal energy at 298.15 K (Hartree): -348.716109
Enthalpy at 298.15 K (Hartree): -348.715165
Free energy at 298.15 K (Hartree): -348.756242
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1945.421599561
Atomization energy at 298.15 K (kcal/mol): -1957.4164340961
Atomization enthalpy at 298.15 K (kcal/mol): -1968.085342114
Atomization free energy at 298.15 K (kcal/mol): -1816.713228571