Molecule SMILES: CC(C)C1OC1(C)C
Rotational constants A, B, C (GHz): 3.29537, 1.28868, 1.18618
Dipole moment mu (Debye): 1.7313
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1181.4947
Zero-point vibrational energy (Hartree): 0.197018
Internal energy at 0 K (Hartree): -350.208721
Internal energy at 298.15 K (Hartree): -350.198686
Enthalpy at 298.15 K (Hartree): -350.197742
Free energy at 298.15 K (Hartree): -350.24313
Heat capacity at 298.15 K (cal/mol K): 36.891
Atomization energy at 0 K (kcal/mol): -2016.1337062441
Atomization energy at 298.15 K (kcal/mol): -2029.3892063601
Atomization enthalpy at 298.15 K (kcal/mol): -2041.837729902
Atomization free energy at 298.15 K (kcal/mol): -1870.8559601091