Molecule SMILES: CC#CC1CCC1C
Rotational constants A, B, C (GHz): 4.12908, 1.11442, 0.9642
Dipole moment mu (Debye): 0.1348
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1289.3479
Zero-point vibrational energy (Hartree): 0.176064
Internal energy at 0 K (Hartree): -311.843722
Internal energy at 298.15 K (Hartree): -311.834393
Enthalpy at 298.15 K (Hartree): -311.833449
Free energy at 298.15 K (Hartree): -311.879183
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1924.11202143
Atomization energy at 298.15 K (kcal/mol): -1936.034064921
Atomization enthalpy at 298.15 K (kcal/mol): -1947.296596453
Atomization free energy at 298.15 K (kcal/mol): -1793.1214002071