Molecule SMILES: CC(C)C12CCC1CC2
Rotational constants A, B, C (GHz): 2.45093, 1.36045, 1.16434
Dipole moment mu (Debye): 0.1594
Isotropic polarizability alpha (Bohr^3): 91.52
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1247.2287
Zero-point vibrational energy (Hartree): 0.228966
Internal energy at 0 K (Hartree): -352.341842
Internal energy at 298.15 K (Hartree): -352.332189
Enthalpy at 298.15 K (Hartree): -352.331245
Free energy at 298.15 K (Hartree): -352.376884
Heat capacity at 298.15 K (cal/mol K): 37.45
Atomization energy at 0 K (kcal/mol): -2332.153513734
Atomization energy at 298.15 K (kcal/mol): -2348.3156355381
Atomization enthalpy at 298.15 K (kcal/mol): -2362.542519586
Atomization free energy at 298.15 K (kcal/mol): -2165.0309242911