Molecule SMILES: CC1(CCC1)C#CC#C
Rotational constants A, B, C (GHz): 4.11488, 0.75158, 0.71037
Dipole moment mu (Debye): 1.3621
Isotropic polarizability alpha (Bohr^3): 99.91
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1643.9361
Zero-point vibrational energy (Hartree): 0.157423
Internal energy at 0 K (Hartree): -348.697924
Internal energy at 298.15 K (Hartree): -348.688456
Enthalpy at 298.15 K (Hartree): -348.687512
Free energy at 298.15 K (Hartree): -348.732238
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -1929.117033214
Atomization energy at 298.15 K (kcal/mol): -1940.063927719
Atomization enthalpy at 298.15 K (kcal/mol): -1950.732835737
Atomization free energy at 298.15 K (kcal/mol): -1801.6505025351