Molecule SMILES: CCC12CCC(CC1)C2
Rotational constants A, B, C (GHz): 2.89685, 1.30528, 1.19732
Dipole moment mu (Debye): 0.0624
Isotropic polarizability alpha (Bohr^3): 90.89
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3553
Electronic spatial extent r2 (Bohr^2): 1217.2471
Zero-point vibrational energy (Hartree): 0.2325
Internal energy at 0 K (Hartree): -352.392494
Internal energy at 298.15 K (Hartree): -352.384
Enthalpy at 298.15 K (Hartree): -352.383056
Free energy at 298.15 K (Hartree): -352.425217
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -2363.938099602
Atomization energy at 298.15 K (kcal/mol): -2380.8275043371
Atomization enthalpy at 298.15 K (kcal/mol): -2395.054388385
Atomization free energy at 298.15 K (kcal/mol): -2195.360316788