Molecule SMILES: CC(C)C1C2CCC12
Rotational constants A, B, C (GHz): 3.48131, 1.49621, 1.3264
Dipole moment mu (Debye): 0.2314
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1065.4608
Zero-point vibrational energy (Hartree): 0.200614
Internal energy at 0 K (Hartree): -313.047556
Internal energy at 298.15 K (Hartree): -313.039074
Enthalpy at 298.15 K (Hartree): -313.03813
Free energy at 298.15 K (Hartree): -313.080372
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -2051.677071022
Atomization energy at 298.15 K (kcal/mol): -2065.9077201241
Atomization enthalpy at 298.15 K (kcal/mol): -2078.356243666
Atomization free energy at 298.15 K (kcal/mol): -1905.6557267221