Molecule SMILES: CC1(C)CC2CC12
Rotational constants A, B, C (GHz): 4.21789, 2.42461, 2.15648
Dipole moment mu (Debye): 0.221
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 731.4611
Zero-point vibrational energy (Hartree): 0.171706
Internal energy at 0 K (Hartree): -273.762561
Internal energy at 298.15 K (Hartree): -273.755461
Enthalpy at 298.15 K (Hartree): -273.754517
Free energy at 298.15 K (Hartree): -273.792799
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1777.030814429
Atomization energy at 298.15 K (kcal/mol): -1789.4623952281
Atomization enthalpy at 298.15 K (kcal/mol): -1800.132558264
Atomization free energy at 298.15 K (kcal/mol): -1651.889832104