Molecule SMILES: CC(C)Cc1conn1
Rotational constants A, B, C (GHz): 4.09148, 0.90661, 0.81167
Dipole moment mu (Debye): 3.6504
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1443.7327
Zero-point vibrational energy (Hartree): 0.158157
Internal energy at 0 K (Hartree): -419.198329
Internal energy at 298.15 K (Hartree): -419.189298
Enthalpy at 298.15 K (Hartree): -419.188354
Free energy at 298.15 K (Hartree): -419.233096
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1808.8988589941
Atomization energy at 298.15 K (kcal/mol): -1820.1180924051
Atomization enthalpy at 298.15 K (kcal/mol): -1830.787000423
Atomization free energy at 298.15 K (kcal/mol): -1680.8443523821