Molecule SMILES: CCC1(CC)C2CCC12
Rotational constants A, B, C (GHz): 2.20478, 1.3589, 1.04115
Dipole moment mu (Debye): 0.1649
Isotropic polarizability alpha (Bohr^3): 92.38
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1324.7919
Zero-point vibrational energy (Hartree): 0.228943
Internal energy at 0 K (Hartree): -352.334984
Internal energy at 298.15 K (Hartree): -352.325115
Enthalpy at 298.15 K (Hartree): -352.324171
Free energy at 298.15 K (Hartree): -352.369809
Heat capacity at 298.15 K (cal/mol K): 38.068
Atomization energy at 0 K (kcal/mol): -2327.8500570121
Atomization energy at 298.15 K (kcal/mol): -2343.8766368721
Atomization enthalpy at 298.15 K (kcal/mol): -2358.10352092
Atomization free energy at 298.15 K (kcal/mol): -2160.591298116