Molecule SMILES: CC1(CC1)C(C)(C)C
Rotational constants A, B, C (GHz): 2.57342, 1.77311, 1.54837
Dipole moment mu (Debye): 0.1178
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1029.1931
Zero-point vibrational energy (Hartree): 0.221507
Internal energy at 0 K (Hartree): -314.268767
Internal energy at 298.15 K (Hartree): -314.259018
Enthalpy at 298.15 K (Hartree): -314.258074
Free energy at 298.15 K (Hartree): -314.302225
Heat capacity at 298.15 K (cal/mol K): 38.391
Atomization energy at 0 K (kcal/mol): -2190.1463445071
Atomization energy at 298.15 K (kcal/mol): -2205.3590451941
Atomization enthalpy at 298.15 K (kcal/mol): -2218.993560746
Atomization free energy at 298.15 K (kcal/mol): -2031.1568992131