Molecule SMILES: C#CC1CC2CCC1C2
Rotational constants A, B, C (GHz): 2.98961, 1.39499, 1.30482
Dipole moment mu (Debye): 0.7886
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1088.8513
Zero-point vibrational energy (Hartree): 0.185595
Internal energy at 0 K (Hartree): -349.949144
Internal energy at 298.15 K (Hartree): -349.941449
Enthalpy at 298.15 K (Hartree): -349.940505
Free energy at 298.15 K (Hartree): -349.98114
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -2086.41722428
Atomization energy at 298.15 K (kcal/mol): -2100.2537977301
Atomization enthalpy at 298.15 K (kcal/mol): -2112.108697758
Atomization free energy at 298.15 K (kcal/mol): -1944.125165967