Molecule SMILES: CC(C)(C)c1conn1
Rotational constants A, B, C (GHz): 3.11326, 1.21181, 1.08056
Dipole moment mu (Debye): 3.6161
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1194.7925
Zero-point vibrational energy (Hartree): 0.157434
Internal energy at 0 K (Hartree): -419.199565
Internal energy at 298.15 K (Hartree): -419.190543
Enthalpy at 298.15 K (Hartree): -419.189599
Free energy at 298.15 K (Hartree): -419.233188
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -1809.6744601181
Atomization energy at 298.15 K (kcal/mol): -1820.8993411101
Atomization enthalpy at 298.15 K (kcal/mol): -1831.568249128
Atomization free energy at 298.15 K (kcal/mol): -1680.9020832101