Molecule SMILES: CCC#CC1CC2CC12
Rotational constants A, B, C (GHz): 4.78751, 0.69166, 0.66433
Dipole moment mu (Debye): 0.1228
Isotropic polarizability alpha (Bohr^3): 92.74
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1801.6156
Zero-point vibrational energy (Hartree): 0.182374
Internal energy at 0 K (Hartree): -349.904353
Internal energy at 298.15 K (Hartree): -349.894959
Enthalpy at 298.15 K (Hartree): -349.894015
Free energy at 298.15 K (Hartree): -349.941052
Heat capacity at 298.15 K (cal/mol K): 34.468
Atomization energy at 0 K (kcal/mol): -2058.3104686611
Atomization energy at 298.15 K (kcal/mol): -2071.08090432
Atomization enthalpy at 298.15 K (kcal/mol): -2082.935804348
Atomization free energy at 298.15 K (kcal/mol): -1918.9695851751