Molecule SMILES: CC(C)CC12CC(C1)C2
Rotational constants A, B, C (GHz): 3.39399, 0.95112, 0.8787
Dipole moment mu (Debye): 0.1469
Isotropic polarizability alpha (Bohr^3): 93.59
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3649
Electronic spatial extent r2 (Bohr^2): 1489.6894
Zero-point vibrational energy (Hartree): 0.229152
Internal energy at 0 K (Hartree): -352.319079
Internal energy at 298.15 K (Hartree): -352.309574
Enthalpy at 298.15 K (Hartree): -352.30863
Free energy at 298.15 K (Hartree): -352.353944
Heat capacity at 298.15 K (cal/mol K): 37.054
Atomization energy at 0 K (kcal/mol): -2317.869526367
Atomization energy at 298.15 K (kcal/mol): -2334.1245195031
Atomization enthalpy at 298.15 K (kcal/mol): -2348.351403551
Atomization free energy at 298.15 K (kcal/mol): -2150.6358678311