Molecule SMILES: CC(C)CC1C2CCC12
Rotational constants A, B, C (GHz): 3.24722, 0.92402, 0.8721
Dipole moment mu (Debye): 0.2702
Isotropic polarizability alpha (Bohr^3): 92.49
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1513.5463
Zero-point vibrational energy (Hartree): 0.229075
Internal energy at 0 K (Hartree): -352.334573
Internal energy at 298.15 K (Hartree): -352.324835
Enthalpy at 298.15 K (Hartree): -352.323891
Free energy at 298.15 K (Hartree): -352.369389
Heat capacity at 298.15 K (cal/mol K): 37.596
Atomization energy at 0 K (kcal/mol): -2327.592150813
Atomization energy at 298.15 K (kcal/mol): -2343.7009343521
Atomization enthalpy at 298.15 K (kcal/mol): -2357.9278184
Atomization free energy at 298.15 K (kcal/mol): -2160.3277443361