Molecule SMILES: CC12CCC1=CCCC2
Rotational constants A, B, C (GHz): 2.49998, 1.61396, 1.23438
Dipole moment mu (Debye): 0.2851
Isotropic polarizability alpha (Bohr^3): 92.05
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1137.5365
Zero-point vibrational energy (Hartree): 0.207911
Internal energy at 0 K (Hartree): -351.166641
Internal energy at 298.15 K (Hartree): -351.158322
Enthalpy at 298.15 K (Hartree): -351.157378
Free energy at 298.15 K (Hartree): -351.198819
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -2222.5559293391
Atomization energy at 298.15 K (kcal/mol): -2237.7780426611
Atomization enthalpy at 298.15 K (kcal/mol): -2250.818934699
Atomization free energy at 298.15 K (kcal/mol): -2067.0071158921