Molecule SMILES: CC1OC(C)(C)C1CO
Rotational constants A, B, C (GHz): 2.16161, 1.29548, 1.04817
Dipole moment mu (Debye): 2.2413
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1299.0585
Zero-point vibrational energy (Hartree): 0.202942
Internal energy at 0 K (Hartree): -425.419326
Internal energy at 298.15 K (Hartree): -425.408662
Enthalpy at 298.15 K (Hartree): -425.407718
Free energy at 298.15 K (Hartree): -425.454886
Heat capacity at 298.15 K (cal/mol K): 39.571
Atomization energy at 0 K (kcal/mol): -2107.7663354781
Atomization energy at 298.15 K (kcal/mol): -2121.5156851771
Atomization enthalpy at 298.15 K (kcal/mol): -2134.556577215
Atomization free energy at 298.15 K (kcal/mol): -1953.8277101251