Molecule SMILES: CC#CC1CC=CC1
Rotational constants A, B, C (GHz): 6.20222, 0.9895, 0.90019
Dipole moment mu (Debye): 0.166
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1313.8684
Zero-point vibrational energy (Hartree): 0.153856
Internal energy at 0 K (Hartree): -310.661044
Internal energy at 298.15 K (Hartree): -310.65258
Enthalpy at 298.15 K (Hartree): -310.651636
Free energy at 298.15 K (Hartree): -310.696057
Heat capacity at 298.15 K (cal/mol K): 30.02
Atomization energy at 0 K (kcal/mol): -1809.822552242
Atomization energy at 298.15 K (kcal/mol): -1820.5102855301
Atomization enthalpy at 298.15 K (kcal/mol): -1830.586825052
Atomization free energy at 298.15 K (kcal/mol): -1691.921768759