Molecule SMILES: CC(C)C1CCC2CC12
Rotational constants A, B, C (GHz): 2.85256, 1.19671, 0.95264
Dipole moment mu (Debye): 0.1456
Isotropic polarizability alpha (Bohr^3): 91.83
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1362.9661
Zero-point vibrational energy (Hartree): 0.230433
Internal energy at 0 K (Hartree): -352.369968
Internal energy at 298.15 K (Hartree): -352.360705
Enthalpy at 298.15 K (Hartree): -352.359761
Free energy at 298.15 K (Hartree): -352.403646
Heat capacity at 298.15 K (cal/mol K): 36.869
Atomization energy at 0 K (kcal/mol): -2349.802831868
Atomization energy at 298.15 K (kcal/mol): -2366.2096821821
Atomization enthalpy at 298.15 K (kcal/mol): -2380.43656623
Atomization free energy at 298.15 K (kcal/mol): -2181.824320149