Molecule SMILES: CCC12CC1(C)CCC2
Rotational constants A, B, C (GHz): 2.3002, 1.42715, 1.06047
Dipole moment mu (Debye): 0.1552
Isotropic polarizability alpha (Bohr^3): 92.6
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1292.3799
Zero-point vibrational energy (Hartree): 0.229857
Internal energy at 0 K (Hartree): -352.376934
Internal energy at 298.15 K (Hartree): -352.3674
Enthalpy at 298.15 K (Hartree): -352.366456
Free energy at 298.15 K (Hartree): -352.410647
Heat capacity at 298.15 K (cal/mol K): 37.689
Atomization energy at 0 K (kcal/mol): -2354.174059562
Atomization energy at 298.15 K (kcal/mol): -2370.4108549371
Atomization enthalpy at 298.15 K (kcal/mol): -2384.637738985
Atomization free energy at 298.15 K (kcal/mol): -2186.217510658