Molecule SMILES: C#CC12CC(C1)CCC2
Rotational constants A, B, C (GHz): 3.32403, 1.33595, 1.14638
Dipole moment mu (Debye): 0.8545
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1143.7687
Zero-point vibrational energy (Hartree): 0.184689
Internal energy at 0 K (Hartree): -349.927689
Internal energy at 298.15 K (Hartree): -349.919728
Enthalpy at 298.15 K (Hartree): -349.918784
Free energy at 298.15 K (Hartree): -349.959651
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -2072.954018685
Atomization energy at 298.15 K (kcal/mol): -2086.6236747411
Atomization enthalpy at 298.15 K (kcal/mol): -2098.478574769
Atomization free energy at 298.15 K (kcal/mol): -1930.6406250661