Molecule SMILES: CC(C)C1(C)CC2CC12
Rotational constants A, B, C (GHz): 2.4716, 1.2959, 1.18958
Dipole moment mu (Debye): 0.1942
Isotropic polarizability alpha (Bohr^3): 91.66
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1250.4452
Zero-point vibrational energy (Hartree): 0.228365
Internal energy at 0 K (Hartree): -352.336854
Internal energy at 298.15 K (Hartree): -352.327118
Enthalpy at 298.15 K (Hartree): -352.326174
Free energy at 298.15 K (Hartree): -352.370587
Heat capacity at 298.15 K (cal/mol K): 38.787
Atomization energy at 0 K (kcal/mol): -2329.0234988421
Atomization energy at 298.15 K (kcal/mol): -2345.1335373991
Atomization enthalpy at 298.15 K (kcal/mol): -2359.360421447
Atomization free energy at 298.15 K (kcal/mol): -2161.0795001181